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William L. Jorgensen - Publications

Affiliations: 
Yale University, New Haven, CT 
Area:
computational chemistry and molecular design
Website:
http://zarbi.chem.yale.edu/
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Year Citation  Score
2021 Ippolito JA, Niu H, Bertoletti N, Carter ZJ, Jin S, Spasov KA, Cisneros JA, Valhondo M, Cutrona KJ, Anderson KS, Jorgensen WL. Covalent Inhibition of Wild-Type HIV-1 Reverse Transcriptase Using a Fluorosulfate Warhead. Acs Medicinal Chemistry Letters. 12: 249-255. PMID 33603971 DOI: 10.1021/acsmedchemlett.0c00612  0.56
2020 Ghahremanpour MM, Tirado-Rives J, Deshmukh M, Ippolito JA, Zhang CH, Cabeza de Vaca I, Liosi ME, Anderson KS, Jorgensen WL. Identification of 14 Known Drugs as Inhibitors of the Main Protease of SARS-CoV-2. Acs Medicinal Chemistry Letters. 11: 2526-2533. PMID 33324471 DOI: 10.1021/acsmedchemlett.0c00521  0.88
2020 Turupcu A, Tirado-Rives J, Jorgensen WL. Explicit Representation of Cation-π Interactions in Force Fields with 1/ Nonbonded Terms. Journal of Chemical Theory and Computation. PMID 33048555 DOI: 10.1021/acs.jctc.0c00847  0.88
2020 Ghahremanpour MM, Tirado-Rives J, Deshmukh M, Ippolito JA, Zhang CH, de Vaca IC, Liosi ME, Anderson KS, Jorgensen WL. Identification of 14 Known Drugs as Inhibitors of the Main Protease of SARS-CoV-2. Biorxiv : the Preprint Server For Biology. PMID 32869018 DOI: 10.1101/2020.08.28.271957  0.88
2020 Burrows CJ, Huang J, Wang S, Kim HJ, Meyer GJ, Schanze K, Lee TR, Lutkenhaus JL, Kaplan D, Jones C, Bertozzi C, Kiessling L, Mulcahy MB, Lindsley CW, Finn MG, ... ... Jorgensen W, et al. Confronting Racism in Chemistry Journals. Acs Pharmacology & Translational Science. 3: 559-561. PMID 32832861 DOI: 10.1021/acsptsci.0c00067  0.4
2020 Burrows CJ, Huang J, Wang S, Kim HJ, Meyer GJ, Schanze K, Lee TR, Lutkenhaus JL, Kaplan D, Jones C, Bertozzi C, Kiessling L, Mulcahy MB, Lindsley CW, Finn MG, ... ... Jorgensen W, et al. Confronting Racism in Chemistry Journals. Acs Central Science. 6: 1012-1014. PMID 32724833 DOI: 10.1021/acscentsci.0c00794  0.4
2020 Burrows CJ, Huang J, Wang S, Kim HJ, Meyer GJ, Schanze K, Lee TR, Lutkenhaus JL, Kaplan D, Jones C, Bertozzi C, Kiessling L, Mulcahy MB, Lindsley CW, Finn MG, ... ... Jorgensen W, et al. Confronting Racism in Chemistry Journals. Acs Medicinal Chemistry Letters. 11: 1354-1356. PMID 32676139 DOI: 10.1021/acsmedchemlett.0c00334  0.4
2020 Duong VN, Ippolito JA, Chan AH, Lee WG, Spasov KA, Jorgensen WL, Anderson KS. Structural Investigation of 2-Naphthyl Phenyl Ether Inhibitors Bound to WT and Y181C Reverse Transcriptase Highlights Key Features of the NNRTI Binding Site. Protein Science : a Publication of the Protein Society. PMID 32643196 DOI: 10.1002/pro.3910  0.56
2020 Burrows CJ, Huang J, Wang S, Kim HJ, Meyer GJ, Schanze K, Lee TR, Lutkenhaus JL, Kaplan D, Jones C, Bertozzi C, Kiessling L, Mulcahy MB, Lindsley CW, Finn MG, ... ... Jorgensen W, et al. Confronting Racism in Chemistry Journals. Acs Omega. 5: 14857-14859. PMID 32637759 DOI: 10.1021/acsomega.0c02890  0.4
2020 Ruiz VG, Czyzyk DJ, Kumar VP, Jorgensen WL, Anderson KS. Targeting the TS dimer interface in bifunctional Cryptosporidium hominis TS-DHFR from parasitic protozoa: Virtual screening identifies novel TS allosteric inhibitors. Bioorganic & Medicinal Chemistry Letters. 30: 127292. PMID 32631514 DOI: 10.1016/j.bmcl.2020.127292  0.56
2020 Burrows CJ, Wang S, Kim HJ, Meyer GJ, Schanze K, Lee TR, Lutkenhaus JL, Kaplan D, Jones C, Bertozzi C, Kiessling L, Mulcahy MB, Lindsley CW, Finn MG, Blum JD, ... ... Jorgensen W, et al. Update to Our Reader, Reviewer, and Author Communities-April 2020. Acs Pharmacology & Translational Science. 3: 455-456. PMID 32566911 DOI: 10.1021/acsptsci.0c00037  0.4
2020 Burrows CJ, Huang J, Wang S, Kim HJ, Meyer GJ, Schanze K, Lee TR, Lutkenhaus JL, Kaplan D, Jones C, Bertozzi C, Kiessling L, Mulcahy MB, Lindsley CW, Finn MG, ... ... Jorgensen W, et al. Confronting Racism in Chemistry Journals. Nano Letters. PMID 32559105 DOI: 10.1021/acs.nanolett.0c02496  0.4
2020 Burrows CJ, Huang J, Wang S, Kim HJ, Meyer GJ, Schanze K, Lee TR, Lutkenhaus JL, Kaplan D, Jones C, Bertozzi C, Kiessling L, Mulcahy MB, Lindsley CW, Finn MG, ... ... Jorgensen W, et al. Confronting Racism in Chemistry Journals. Molecular Pharmaceutics. PMID 32559104 DOI: 10.1021/acs.molpharmaceut.0c00638  0.4
2020 Burrows CJ, Huang J, Wang S, Kim HJ, Meyer GJ, Schanze K, Lee TR, Lutkenhaus JL, Kaplan D, Jones C, Bertozzi C, Kiessling L, Mulcahy MB, Lindsley CW, Finn MG, ... ... Jorgensen W, et al. Confronting Racism in Chemistry Journals. Journal of Proteome Research. PMID 32559103 DOI: 10.1021/acs.jproteome.0c00436  0.4
2020 Burrows CJ, Huang J, Wang S, Kim HJ, Meyer GJ, Schanze K, Lee TR, Lutkenhaus JL, Kaplan D, Jones C, Bertozzi C, Kiessling L, Mulcahy MB, Lindsley CW, Finn MG, ... ... Jorgensen W, et al. Confronting Racism in Chemistry Journals. The Journal of Physical Chemistry. B. PMID 32559098 DOI: 10.1021/acs.jpcb.0c05469  0.4
2020 Burrows CJ, Huang J, Wang S, Kim HJ, Meyer GJ, Schanze K, Lee TR, Lutkenhaus JL, Kaplan D, Jones C, Bertozzi C, Kiessling L, Mulcahy MB, Lindsley CW, Finn MG, ... ... Jorgensen W, et al. Confronting Racism in Chemistry Journals. The Journal of Organic Chemistry. PMID 32559091 DOI: 10.1021/acs.joc.0c01426  0.4
2020 Burrows CJ, Huang J, Wang S, Kim HJ, Meyer GJ, Schanze K, Lee TR, Lutkenhaus JL, Kaplan D, Jones C, Bertozzi C, Kiessling L, Mulcahy MB, Lindsley CW, Finn MG, ... ... Jorgensen W, et al. Confronting Racism in Chemistry Journals. Langmuir : the Acs Journal of Surfaces and Colloids. PMID 32559082 DOI: 10.1021/acs.langmuir.0c01782  0.4
2020 Burrows CJ, Huang J, Wang S, Kim HJ, Meyer GJ, Schanze K, Lee TR, Lutkenhaus JL, Kaplan D, Jones C, Bertozzi C, Kiessling L, Mulcahy MB, Lindsley CW, Finn MG, ... ... Jorgensen W, et al. Confronting Racism in Chemistry Journals. The Journal of Physical Chemistry Letters. 5279-5281. PMID 32559080 DOI: 10.1021/acs.jpclett.0c01874  0.4
2020 Burrows CJ, Huang J, Wang S, Kim HJ, Meyer GJ, Schanze K, Lee TR, Lutkenhaus JL, Kaplan D, Jones C, Bertozzi C, Kiessling L, Mulcahy MB, Lindsley CW, Finn MG, ... ... Jorgensen W, et al. Confronting Racism in Chemistry Journals. Journal of Medicinal Chemistry. PMID 32559079 DOI: 10.1021/acs.jmedchem.0c01032  0.4
2020 Burrows CJ, Huang J, Wang S, Kim HJ, Meyer GJ, Schanze K, Lee TR, Lutkenhaus JL, Kaplan D, Jones C, Bertozzi C, Kiessling L, Mulcahy MB, Lindsley CW, Finn MG, ... ... Jorgensen W, et al. Confronting Racism in Chemistry Journals. Journal of Chemical Theory and Computation. PMID 32559076 DOI: 10.1021/acs.jctc.0c00614  0.4
2020 Burrows CJ, Huang J, Wang S, Kim HJ, Meyer GJ, Schanze K, Lee TR, Lutkenhaus JL, Kaplan D, Jones C, Bertozzi C, Kiessling L, Mulcahy MB, Lindsley CW, Finn MG, ... ... Jorgensen W, et al. Confronting Racism in Chemistry Journals. Journal of Chemical Information and Modeling. PMID 32559075 DOI: 10.1021/acs.jcim.0c00683  0.4
2020 Burrows CJ, Huang J, Wang S, Kim HJ, Meyer GJ, Schanze K, Lee TR, Lutkenhaus JL, Kaplan D, Jones C, Bertozzi C, Kiessling L, Mulcahy MB, Lindsley CW, Finn MG, ... ... Jorgensen W, et al. Confronting Racism in Chemistry Journals. Journal of the American Chemical Society. PMID 32559074 DOI: 10.1021/jacs.0c06516  0.4
2020 Burrows CJ, Huang J, Wang S, Kim HJ, Meyer GJ, Schanze K, Lee TR, Lutkenhaus JL, Kaplan D, Jones C, Bertozzi C, Kiessling L, Mulcahy MB, Lindsley CW, Finn MG, ... ... Jorgensen W, et al. Confronting Racism in Chemistry Journals. The Journal of Physical Chemistry. A. PMID 32559072 DOI: 10.1021/acs.jpca.0c05467  0.4
2020 Burrows CJ, Huang J, Wang S, Kim HJ, Meyer GJ, Schanze K, Lee TR, Lutkenhaus JL, Kaplan D, Jones C, Bertozzi C, Kiessling L, Mulcahy MB, Lindsley CW, Finn MG, ... ... Jorgensen W, et al. Confronting Racism in Chemistry Journals. Journal of Natural Products. PMID 32559070 DOI: 10.1021/acs.jnatprod.0c00670  0.4
2020 Burrows CJ, Huang J, Wang S, Kim HJ, Meyer GJ, Schanze K, Lee TR, Lutkenhaus JL, Kaplan D, Jones C, Bertozzi C, Kiessling L, Mulcahy MB, Lindsley CW, Finn MG, ... ... Jorgensen W, et al. Confronting Racism in Chemistry Journals. Journal of the American Society For Mass Spectrometry. PMID 32559069 DOI: 10.1021/jasms.0c00230  0.4
2020 Burrows CJ, Huang J, Wang S, Kim HJ, Meyer GJ, Schanze K, Lee TR, Lutkenhaus JL, Kaplan D, Jones C, Bertozzi C, Kiessling L, Mulcahy MB, Lindsley CW, Finn MG, ... ... Jorgensen W, et al. Confronting Racism in Chemistry Journals. Organic Letters. PMID 32558580 DOI: 10.1021/acs.orglett.0c02005  0.4
2020 Burrows CJ, Huang J, Wang S, Kim HJ, Meyer GJ, Schanze K, Lee TR, Lutkenhaus JL, Kaplan D, Jones C, Bertozzi C, Kiessling L, Mulcahy MB, Lindsley CW, Finn MG, ... ... Jorgensen W, et al. Confronting Racism in Chemistry Journals. Inorganic Chemistry. PMID 32558571 DOI: 10.1021/acs.inorgchem.0c01784  0.4
2020 Burrows CJ, Huang J, Wang S, Kim HJ, Meyer GJ, Schanze K, Lee TR, Lutkenhaus JL, Kaplan D, Jones C, Bertozzi C, Kiessling L, Mulcahy MB, Lindsley CW, Finn MG, ... ... Jorgensen W, et al. Confronting Racism in Chemistry Journals. Chemical Reviews. PMID 32558570 DOI: 10.1021/acs.chemrev.0c00627  0.4
2020 Burrows CJ, Huang J, Wang S, Kim HJ, Meyer GJ, Schanze K, Lee TR, Lutkenhaus JL, Kaplan D, Jones C, Bertozzi C, Kiessling L, Mulcahy MB, Lindsley CW, Finn MG, ... ... Jorgensen W, et al. Confronting Racism in Chemistry Journals. Journal of Agricultural and Food Chemistry. PMID 32558558 DOI: 10.1021/acs.jafc.0c03806  0.4
2020 Burrows CJ, Huang J, Wang S, Kim HJ, Meyer GJ, Schanze K, Lee TR, Lutkenhaus JL, Kaplan D, Jones C, Bertozzi C, Kiessling L, Mulcahy MB, Lindsley CW, Finn MG, ... ... Jorgensen W, et al. Confronting Racism in Chemistry Journals. Chemical Research in Toxicology. PMID 32558557 DOI: 10.1021/acs.chemrestox.0c00245  0.4
2020 Burrows CJ, Huang J, Wang S, Kim HJ, Meyer GJ, Schanze K, Lee TR, Lutkenhaus JL, Kaplan D, Jones C, Bertozzi C, Kiessling L, Mulcahy MB, Lindsley CW, Finn MG, ... ... Jorgensen W, et al. Confronting Racism in Chemistry Journals. Biomacromolecules. PMID 32558556 DOI: 10.1021/acs.biomac.0c00924  0.4
2020 Burrows CJ, Huang J, Wang S, Kim HJ, Meyer GJ, Schanze K, Lee TR, Lutkenhaus JL, Kaplan D, Jones C, Bertozzi C, Kiessling L, Mulcahy MB, Lindsley CW, Finn MG, ... ... Jorgensen W, et al. Confronting Racism in Chemistry Journals. Environmental Science & Technology. PMID 32558554 DOI: 10.1021/acs.est.0c03940  0.4
2020 Burrows CJ, Huang J, Wang S, Kim HJ, Meyer GJ, Schanze K, Lee TR, Lutkenhaus JL, Kaplan D, Jones C, Bertozzi C, Kiessling L, Mulcahy MB, Lindsley CW, Finn MG, ... ... Jorgensen W, et al. Confronting Racism in Chemistry Journals. Accounts of Chemical Research. PMID 32558553 DOI: 10.1021/acs.accounts.0c00383  0.4
2020 Burrows CJ, Huang J, Wang S, Kim HJ, Meyer GJ, Schanze K, Lee TR, Lutkenhaus JL, Kaplan D, Jones C, Bertozzi C, Kiessling L, Mulcahy MB, Lindsley CW, Finn MG, ... ... Jorgensen W, et al. Confronting Racism in Chemistry Journals. Bioconjugate Chemistry. PMID 32558552 DOI: 10.1021/acs.bioconjchem.0c00358  0.4
2020 Burrows CJ, Huang J, Wang S, Kim HJ, Meyer GJ, Schanze K, Lee TR, Lutkenhaus JL, Kaplan D, Jones C, Bertozzi C, Kiessling L, Mulcahy MB, Lindsley CW, Finn MG, ... ... Jorgensen W, et al. Confronting Racism in Chemistry Journals. Acs Synthetic Biology. PMID 32558550 DOI: 10.1021/acssynbio.0c00320  0.4
2020 Burrows CJ, Huang J, Wang S, Kim HJ, Meyer GJ, Schanze K, Lee TR, Lutkenhaus JL, Kaplan D, Jones C, Bertozzi C, Kiessling L, Mulcahy MB, Lindsley CW, Finn MG, ... ... Jorgensen W, et al. Confronting Racism in Chemistry Journals. Acs Sensors. PMID 32558548 DOI: 10.1021/acssensors.0c01217  0.4
2020 Burrows CJ, Huang J, Wang S, Kim HJ, Meyer GJ, Schanze K, Lee TR, Lutkenhaus JL, Kaplan D, Jones C, Bertozzi C, Kiessling L, Mulcahy MB, Lindsley CW, Finn MG, ... ... Jorgensen W, et al. Confronting Racism in Chemistry Journals. Analytical Chemistry. PMID 32558547 DOI: 10.1021/acs.analchem.0c02570  0.4
2020 Burrows CJ, Huang J, Wang S, Kim HJ, Meyer GJ, Schanze K, Lee TR, Lutkenhaus JL, Kaplan D, Jones C, Bertozzi C, Kiessling L, Mulcahy MB, Lindsley CW, Finn MG, ... ... Jorgensen W, et al. Confronting Racism in Chemistry Journals. Biochemistry. PMID 32558546 DOI: 10.1021/acs.biochem.0c00503  0.4
2020 Burrows CJ, Huang J, Wang S, Kim HJ, Meyer GJ, Schanze K, Lee TR, Lutkenhaus JL, Kaplan D, Jones C, Bertozzi C, Kiessling L, Mulcahy MB, Lindsley CW, Finn MG, ... ... Jorgensen W, et al. Confronting Racism in Chemistry Journals. Acs Combinatorial Science. PMID 32558544 DOI: 10.1021/acscombsci.0c00121  0.4
2020 Burrows CJ, Huang J, Wang S, Kim HJ, Meyer GJ, Schanze K, Lee TR, Lutkenhaus JL, Kaplan D, Jones C, Bertozzi C, Kiessling L, Mulcahy MB, Lindsley CW, Finn MG, ... ... Jorgensen W, et al. Confronting Racism in Chemistry Journals. Acs Chemical Neuroscience. PMID 32558543 DOI: 10.1021/acschemneuro.0c00377  0.4
2020 Burrows CJ, Huang J, Wang S, Kim HJ, Meyer GJ, Schanze K, Lee TR, Lutkenhaus JL, Kaplan D, Jones C, Bertozzi C, Kiessling L, Mulcahy MB, Lindsley CW, Finn MG, ... ... Jorgensen W, et al. Confronting Racism in Chemistry Journals. Acs Infectious Diseases. PMID 32558542 DOI: 10.1021/acsinfecdis.0c00426  0.4
2020 Burrows CJ, Huang J, Wang S, Kim HJ, Meyer GJ, Schanze K, Lee TR, Lutkenhaus JL, Kaplan D, Jones C, Bertozzi C, Kiessling L, Mulcahy MB, Lindsley CW, Finn MG, ... ... Jorgensen W, et al. Confronting Racism in Chemistry Journals. Acs Nano. PMID 32558540 DOI: 10.1021/acsnano.0c05013  0.4
2020 Burrows CJ, Huang J, Wang S, Kim HJ, Meyer GJ, Schanze K, Lee TR, Lutkenhaus JL, Kaplan D, Jones C, Bertozzi C, Kiessling L, Mulcahy MB, Lindsley CW, Finn MG, ... ... Jorgensen W, et al. Confronting Racism in Chemistry Journals. Acs Chemical Biology. PMID 32558538 DOI: 10.1021/acschembio.0c00489  0.4
2020 Burrows CJ, Huang J, Wang S, Kim HJ, Meyer GJ, Schanze K, Lee TR, Lutkenhaus JL, Kaplan D, Jones C, Bertozzi C, Kiessling L, Mulcahy MB, Lindsley CW, Finn MG, ... ... Jorgensen W, et al. Confronting Racism in Chemistry Journals. Acs Applied Materials & Interfaces. PMID 32558535 DOI: 10.1021/acsami.0c10979  0.4
2020 Burrows CJ, Wang S, Kim HJ, Meyer GJ, Schanze K, Lee TR, Lutkenhaus JL, Kaplan D, Jones C, Bertozzi C, Kiessling L, Mulcahy MB, Lindsley CW, Finn MG, Blum JD, ... ... Jorgensen W, et al. Update to Our Reader, Reviewer, and Author Communities-April 2020. Acs Medicinal Chemistry Letters. 11: 1060-1061. PMID 32550976 DOI: 10.1021/acsmedchemlett.0c00206  0.4
2020 Burrows CJ, Wang S, Kim HJ, Meyer GJ, Schanze K, Lee TR, Lutkenhaus JL, Kaplan D, Jones C, Bertozzi C, Kiessling L, Mulcahy MB, Lindsley CW, Finn MG, Blum JD, ... ... Jorgensen W, et al. Update to Our Reader, Reviewer, and Author Communities-April 2020. Acs Central Science. 6: 589-590. PMID 32490174 DOI: 10.1021/acscentsci.0c00471  0.4
2020 Newton AS, Faver JC, Micevic G, Muthusamy V, Kudalkar SN, Bertoletti N, Anderson KS, Bosenberg MW, Jorgensen WL. Structure-Guided Identification of DNMT3B Inhibitors. Acs Medicinal Chemistry Letters. 11: 971-976. PMID 32435413 DOI: 10.1021/acsmedchemlett.0c00011  0.56
2020 Burrows CJ, Wang S, Kim HJ, Meyer GJ, Schanze K, Lee TR, Lutkenhaus JL, Kaplan D, Jones C, Bertozzi C, Kiessling L, Mulcahy MB, Lindsley CW, Finn MG, Blum JD, ... ... Jorgensen W, et al. Update to Our Reader, Reviewer, and Author Communities-April 2020. Acs Omega. 5: 9624-9625. PMID 32391447 DOI: 10.1021/acsomega.0c01788  0.4
2020 Cutrona KJ, Newton AS, Krimmer SG, Tirado-Rives J, Jorgensen WL. Metadynamics as a Post-Processing Method for Virtual Screening with Application to the Pseudokinase Domain of JAK2. Journal of Chemical Information and Modeling. PMID 32383599 DOI: 10.1021/acs.jcim.0c00276  0.88
2020 Liosi ME, Krimmer SG, Newton AS, Dawson T, Puleo DE, Cutrona KJ, Suzuki Y, Schlessinger J, Jorgensen WL. Selective Janus Kinase 2 (JAK2) Pseudokinase Ligands with a Diaminotriazole Core. Journal of Medicinal Chemistry. PMID 32329617 DOI: 10.1021/acs.jmedchem.0c00192  0.52
2020 Burrows CJ, Wang S, Kim HJ, Meyer GJ, Schanze K, Lee TR, Lutkenhaus JL, Kaplan D, Jones C, Bertozzi C, Kiessling L, Mulcahy MB, Lindsley CW, Finn MG, Blum JD, ... ... Jorgensen W, et al. Update to Our Reader, Reviewer, and Author Communities-April 2020. Journal of Medicinal Chemistry. PMID 32324405 DOI: 10.1021/acs.jmedchem.0c00641  0.4
2020 Burrows CJ, Wang S, Kim HJ, Meyer GJ, Schanze K, Lee TR, Lutkenhaus JL, Kaplan D, Jones C, Bertozzi C, Kiessling L, Mulcahy MB, Lindsley CW, Finn MG, Blum JD, ... ... Jorgensen W, et al. Update to Our Reader, Reviewer, and Author Communities-April 2020. Langmuir : the Acs Journal of Surfaces and Colloids. PMID 32323550 DOI: 10.1021/acs.langmuir.0c01135  0.4
2020 Burrows CJ, Wang S, Kim HJ, Meyer GJ, Schanze K, Lee TR, Lutkenhaus JL, Kaplan D, Jones C, Bertozzi C, Kiessling L, Mulcahy MB, Lindsley CW, Finn MG, Blum JD, ... ... Jorgensen W, et al. Update to Our Reader, Reviewer, and Author Communities-April 2020. The Journal of Physical Chemistry Letters. 3571-3572. PMID 32323549 DOI: 10.1021/acs.jpclett.0c01194  0.4
2020 Burrows CJ, Wang S, Kim HJ, Meyer GJ, Schanze K, Lee TR, Lutkenhaus JL, Kaplan D, Jones C, Bertozzi C, Kiessling L, Mulcahy MB, Lindsley CW, Finn MG, Blum JD, ... ... Jorgensen W, et al. Update to Our Reader, Reviewer, and Author Communities-April 2020. Journal of Proteome Research. PMID 32323548 DOI: 10.1021/acs.jproteome.0c00263  0.4
2020 Burrows CJ, Wang S, Kim HJ, Meyer GJ, Schanze K, Lee TR, Lutkenhaus JL, Kaplan D, Jones C, Bertozzi C, Kiessling L, Mulcahy MB, Lindsley CW, Finn MG, Blum JD, ... ... Jorgensen W, et al. Update to Our Reader, Reviewer, and Author Communities-April 2020. Nano Letters. PMID 32323546 DOI: 10.1021/acs.nanolett.0c01677  0.4
2020 Burrows CJ, Wang S, Kim HJ, Meyer GJ, Schanze K, Lee TR, Lutkenhaus JL, Kaplan D, Jones C, Bertozzi C, Kiessling L, Mulcahy MB, Lindsley CW, Finn MG, Blum JD, ... ... Jorgensen W, et al. Update to Our Reader, Reviewer, and Author Communities-April 2020. Organic Letters. PMID 32323544 DOI: 10.1021/acs.orglett.0c01355  0.4
2020 Burrows CJ, Wang S, Kim HJ, Meyer GJ, Schanze K, Lee TR, Lutkenhaus JL, Kaplan D, Jones C, Bertozzi C, Kiessling L, Mulcahy MB, Lindsley CW, Finn MG, Blum JD, ... ... Jorgensen W, et al. Update to Our Reader, Reviewer, and Author Communities-April 2020. Molecular Pharmaceutics. PMID 32323542 DOI: 10.1021/acs.molpharmaceut.0c00420  0.4
2020 Burrows CJ, Wang S, Kim HJ, Meyer GJ, Schanze K, Lee TR, Lutkenhaus JL, Kaplan D, Jones C, Bertozzi C, Kiessling L, Mulcahy MB, Lindsley CW, Finn MG, Blum JD, ... ... Jorgensen W, et al. Update to Our Reader, Reviewer, and Author Communities-April 2020. The Journal of Physical Chemistry. B. PMID 32323541 DOI: 10.1021/acs.jpcb.0c03495  0.4
2020 Burrows CJ, Wang S, Kim HJ, Meyer GJ, Schanze K, Lee TR, Lutkenhaus JL, Kaplan D, Jones C, Bertozzi C, Kiessling L, Mulcahy MB, Lindsley CW, Finn MG, Blum JD, ... ... Jorgensen W, et al. Update to Our Reader, Reviewer, and Author Communities-April 2020. Journal of Chemical Information and Modeling. PMID 32323540 DOI: 10.1021/acs.jcim.0c00399  0.4
2020 Burrows CJ, Wang S, Kim HJ, Meyer GJ, Schanze K, Lee TR, Lutkenhaus JL, Kaplan D, Jones C, Bertozzi C, Kiessling L, Mulcahy MB, Lindsley CW, Finn MG, Blum JD, ... ... Jorgensen W, et al. Update to Our Reader, Reviewer, and Author Communities-April 2020. The Journal of Physical Chemistry. A. PMID 32323539 DOI: 10.1021/acs.jpca.0c03467  0.4
2020 Burrows CJ, Wang S, Kim HJ, Meyer GJ, Schanze K, Lee TR, Lutkenhaus JL, Kaplan D, Jones C, Bertozzi C, Kiessling L, Mulcahy MB, Lindsley CW, Finn MG, Blum JD, ... ... Jorgensen W, et al. Update to Our Reader, Reviewer, and Author Communities-April 2020. The Journal of Organic Chemistry. PMID 32323538 DOI: 10.1021/acs.joc.0c00960  0.4
2020 Burrows CJ, Wang S, Kim HJ, Meyer GJ, Schanze K, Lee TR, Lutkenhaus JL, Kaplan D, Jones C, Bertozzi C, Kiessling L, Mulcahy MB, Lindsley CW, Finn MG, Blum JD, ... ... Jorgensen W, et al. Update to Our Reader, Reviewer, and Author Communities-April 2020. Journal of Agricultural and Food Chemistry. PMID 32323535 DOI: 10.1021/acs.jafc.0c02498  0.4
2020 Burrows CJ, Wang S, Kim HJ, Meyer GJ, Schanze K, Lee TR, Lutkenhaus JL, Kaplan D, Jones C, Bertozzi C, Kiessling L, Mulcahy MB, Lindsley CW, Finn MG, Blum JD, ... ... Jorgensen W, et al. Update to Our Reader, Reviewer, and Author Communities-April 2020. Journal of the American Society For Mass Spectrometry. PMID 32323534 DOI: 10.1021/jasms.0c00135  0.4
2020 Burrows CJ, Wang S, Kim HJ, Meyer GJ, Schanze K, Lee TR, Lutkenhaus JL, Kaplan D, Jones C, Bertozzi C, Kiessling L, Mulcahy MB, Lindsley CW, Finn MG, Blum JD, ... ... Jorgensen W, et al. Update to Our Reader, Reviewer, and Author Communities-April 2020. Inorganic Chemistry. PMID 32323532 DOI: 10.1021/acs.inorgchem.0c01141  0.4
2020 Burrows CJ, Wang S, Kim HJ, Meyer GJ, Schanze K, Lee TR, Lutkenhaus JL, Kaplan D, Jones C, Bertozzi C, Kiessling L, Mulcahy MB, Lindsley CW, Finn MG, Blum JD, ... ... Jorgensen W, et al. Update to Our Reader, Reviewer, and Author Communities-April 2020. Journal of Chemical Theory and Computation. PMID 32323529 DOI: 10.1021/acs.jctc.0c00394  0.4
2020 Burrows CJ, Wang S, Kim HJ, Meyer GJ, Schanze K, Lee TR, Lutkenhaus JL, Kaplan D, Jones C, Bertozzi C, Kiessling L, Mulcahy MB, Lindsley CW, Finn MG, Blum JD, ... ... Jorgensen W, et al. Update to Our Reader, Reviewer, and Author Communities-April 2020. Journal of Natural Products. PMID 32323528 DOI: 10.1021/acs.jnatprod.0c00431  0.4
2020 Burrows CJ, Wang S, Kim HJ, Meyer GJ, Schanze K, Lee TR, Lutkenhaus JL, Kaplan D, Jones C, Bertozzi C, Kiessling L, Mulcahy MB, Lindsley CW, Finn MG, Blum JD, ... ... Jorgensen W, et al. Update to Our Reader, Reviewer, and Author Communities-April 2020. Environmental Science & Technology. PMID 32323525 DOI: 10.1021/acs.est.0c02442  0.4
2020 Burrows CJ, Wang S, Kim HJ, Meyer GJ, Schanze K, Lee TR, Lutkenhaus JL, Kaplan D, Jones C, Bertozzi C, Kiessling L, Mulcahy MB, Lindsley CW, Finn MG, Blum JD, ... ... Jorgensen W, et al. Update to Our Reader, Reviewer, and Author Communities-April 2020. Acs Chemical Biology. PMID 32320619 DOI: 10.1021/acschembio.0c00302  0.4
2020 Burrows CJ, Wang S, Kim HJ, Meyer GJ, Schanze K, Lee TR, Lutkenhaus JL, Kaplan D, Jones C, Bertozzi C, Kiessling L, Mulcahy MB, Lindsley CW, Finn MG, Blum JD, ... ... Jorgensen W, et al. Update to Our Reader, Reviewer, and Author Communities-April 2020. Acs Infectious Diseases. PMID 32320618 DOI: 10.1021/acsinfecdis.0c00218  0.4
2020 Burrows CJ, Wang S, Kim HJ, Meyer GJ, Schanze K, Lee TR, Lutkenhaus JL, Kaplan D, Jones C, Bertozzi C, Kiessling L, Mulcahy MB, Lindsley CW, Finn MG, Blum JD, ... ... Jorgensen W, et al. Update to Our Reader, Reviewer, and Author Communities-April 2020. Acs Chemical Neuroscience. PMID 32320617 DOI: 10.1021/acschemneuro.0c00228  0.4
2020 Burrows CJ, Wang S, Kim HJ, Meyer GJ, Schanze K, Lee TR, Lutkenhaus JL, Kaplan D, Jones C, Bertozzi C, Kiessling L, Mulcahy MB, Lindsley CW, Finn MG, Blum JD, ... ... Jorgensen W, et al. Update to Our Reader, Reviewer, and Author Communities-April 2020. Chemical Research in Toxicology. PMID 32320611 DOI: 10.1021/acs.chemrestox.0c00151  0.4
2020 Burrows CJ, Wang S, Kim HJ, Meyer GJ, Schanze K, Lee TR, Lutkenhaus JL, Kaplan D, Jones C, Bertozzi C, Kiessling L, Mulcahy MB, Lindsley CW, Finn MG, Blum JD, ... ... Jorgensen W, et al. Update to Our Reader, Reviewer, and Author Communities-April 2020. Acs Sensors. PMID 32320609 DOI: 10.1021/acssensors.0c00796  0.4
2020 Burrows CJ, Wang S, Kim HJ, Meyer GJ, Schanze K, Lee TR, Lutkenhaus JL, Kaplan D, Jones C, Bertozzi C, Kiessling L, Mulcahy MB, Lindsley CW, Finn MG, Blum JD, ... ... Jorgensen W, et al. Update to Our Reader, Reviewer, and Author Communities-April 2020. Bioconjugate Chemistry. PMID 32320605 DOI: 10.1021/acs.bioconjchem.0c00236  0.4
2020 Burrows CJ, Wang S, Kim HJ, Meyer GJ, Schanze K, Lee TR, Lutkenhaus JL, Kaplan D, Jones C, Bertozzi C, Kiessling L, Mulcahy MB, Lindsley CW, Finn MG, Blum JD, ... ... Jorgensen W, et al. Update to Our Reader, Reviewer, and Author Communities-April 2020. Chemical Reviews. PMID 32320604 DOI: 10.1021/acs.chemrev.0c00326  0.4
2020 Burrows CJ, Wang S, Kim HJ, Meyer GJ, Schanze K, Lee TR, Lutkenhaus JL, Kaplan D, Jones C, Bertozzi C, Kiessling L, Mulcahy MB, Lindsley CW, Finn MG, Blum JD, ... ... Jorgensen W, et al. Update to Our Reader, Reviewer, and Author Communities-April 2020. Biomacromolecules. PMID 32320603 DOI: 10.1021/acs.biomac.0c00585  0.4
2020 Burrows CJ, Wang S, Kim HJ, Meyer GJ, Schanze K, Lee TR, Lutkenhaus JL, Kaplan D, Jones C, Bertozzi C, Kiessling L, Mulcahy MB, Lindsley CW, Finn MG, Blum JD, ... ... Jorgensen W, et al. Update to Our Reader, Reviewer, and Author Communities-April 2020. Biochemistry. PMID 32320602 DOI: 10.1021/acs.biochem.0c00318  0.4
2020 Burrows CJ, Wang S, Kim HJ, Meyer GJ, Schanze K, Lee TR, Lutkenhaus JL, Kaplan D, Jones C, Bertozzi C, Kiessling L, Mulcahy MB, Lindsley CW, Finn MG, Blum JD, ... ... Jorgensen W, et al. Update to Our Reader, Reviewer, and Author Communities-April 2020. Accounts of Chemical Research. PMID 32320599 DOI: 10.1021/acs.accounts.0c00221  0.4
2020 Burrows CJ, Wang S, Kim HJ, Meyer GJ, Schanze K, Lee TR, Lutkenhaus JL, Kaplan D, Jones C, Bertozzi C, Kiessling L, Mulcahy MB, Lindsley CW, Finn MG, Blum JD, ... ... Jorgensen W, et al. Update to Our Reader, Reviewer, and Author Communities-April 2020. Analytical Chemistry. PMID 32320598 DOI: 10.1021/acs.analchem.0c01669  0.4
2020 Burrows CJ, Wang S, Kim HJ, Meyer GJ, Schanze K, Lee TR, Lutkenhaus JL, Kaplan D, Jones C, Bertozzi C, Kiessling L, Mulcahy MB, Lindsley CW, Finn MG, Blum JD, ... ... Jorgensen W, et al. Update to Our Reader, Reviewer, and Author Communities-April 2020. Acs Nano. PMID 32320597 DOI: 10.1021/acsnano.0c03262  0.4
2020 Burrows CJ, Wang S, Kim HJ, Meyer GJ, Schanze K, Lee TR, Lutkenhaus JL, Kaplan D, Jones C, Bertozzi C, Kiessling L, Mulcahy MB, Lindsley CW, Finn MG, Blum JD, ... ... Jorgensen W, et al. Update to Our Reader, Reviewer, and Author Communities-April 2020. Acs Applied Materials & Interfaces. PMID 32320596 DOI: 10.1021/acsami.0c07158  0.4
2020 Burrows CJ, Wang S, Kim HJ, Meyer GJ, Schanze K, Lee TR, Lutkenhaus JL, Kaplan D, Jones C, Bertozzi C, Kiessling L, Mulcahy MB, Lindsley CW, Finn MG, Blum JD, ... ... Jorgensen W, et al. Update to Our Reader, Reviewer, and Author Communities-April 2020. Acs Combinatorial Science. PMID 32320595 DOI: 10.1021/acscombsci.0c00061  0.4
2020 Burrows CJ, Wang S, Kim HJ, Meyer GJ, Schanze K, Lee TR, Lutkenhaus JL, Kaplan D, Jones C, Bertozzi C, Kiessling L, Mulcahy MB, Lindsley CW, Finn MG, Blum JD, ... ... Jorgensen W, et al. Update to Our Reader, Reviewer, and Author Communities-April 2020. Journal of the American Chemical Society. PMID 32320238 DOI: 10.1021/jacs.0c04253  0.4
2020 Burrows CJ, Wang S, Kim HJ, Meyer GJ, Schanze K, Lee TR, Lutkenhaus JL, Kaplan D, Jones C, Bertozzi C, Kiessling L, Mulcahy MB, Lindsley CW, Finn MG, Blum JD, ... ... Jorgensen W, et al. Update to Our Reader, Reviewer, and Author Communities-April 2020. Acs Synthetic Biology. PMID 32320216 DOI: 10.1021/acssynbio.0c00216  0.4
2019 Qian Y, Cabeza de Vaca I, Vilseck JZ, Cole DJ, Tirado-Rives J, Jorgensen WL. Absolute Free Energy of Binding Calculations for Macrophage Migration Inhibitory Factor in Complex with a Druglike Inhibitor. The Journal of Physical Chemistry. B. PMID 31553604 DOI: 10.1021/acs.jpcb.9b07588  0.88
2019 Cole DJ, Cabeza de Vaca I, Jorgensen WL. Computation of protein-ligand binding free energies using quantum mechanical bespoke force fields. Medchemcomm. 10: 1116-1120. PMID 31391883 DOI: 10.1039/c9md00017h  0.88
2019 Sasaki T, Gannam ZTK, Kudalkar SN, Frey KM, Lee WG, Spasov KA, Jorgensen WL, Anderson KS. Molecular and cellular studies evaluating a potent 2-cyanoindolizine catechol diether NNRTI targeting wildtype and Y181C mutant HIV-1 reverse transcriptase. Bioorganic & Medicinal Chemistry Letters. PMID 31281023 DOI: 10.1016/j.bmcl.2019.06.047  0.56
2019 Tirado-Rives J, Jorgensen WL. QM/MM Calculations for the Cl + CHCl S2 Reaction in Water Using CM5 Charges and Density Functional Theory. The Journal of Physical Chemistry. A. PMID 31246023 DOI: 10.1021/acs.jpca.9b04121  0.88
2019 Cabeza de Vaca I, Zarzuela R, Tirado-Rives J, Jorgensen WL. Robust FEP Protocols for Creating Molecules in Solution. Journal of Chemical Theory and Computation. PMID 31185169 DOI: 10.1021/acs.jctc.9b00213  0.88
2019 Czyzyk DJ, Valhondo M, Jorgensen WL, Anderson KS. Understanding the Structural Basis of Species Selective, Stereospecific Inhibition for Cryptosporidium and Human Thymidylate Synthase. Febs Letters. PMID 31172516 DOI: 10.1002/1873-3468.13474  0.56
2019 Kudalkar SN, Ullah I, Bertoletti N, Mandl HK, Cisneros JA, Beloor J, Chan AH, Quijano E, Saltzman WM, Jorgensen WL, Kumar P, Anderson KS. Structural and pharmacological evaluation of a novel non-nucleoside reverse transcriptase inhibitor as a promising long acting nanoformulation for treating HIV. Antiviral Research. PMID 31034849 DOI: 10.1016/j.antiviral.2019.04.010  0.56
2019 Ruiz V, Czyzyk DJ, Valhondo M, Jorgensen WL, Anderson KS. Novel allosteric covalent inhibitors of bifunctional Cryptosporidium hominis TS-DHFR from parasitic protozoa identified by virtual screening. Bioorganic & Medicinal Chemistry Letters. PMID 30929953 DOI: 10.1016/j.bmcl.2019.03.022  0.56
2019 Robertson MJ, Qian Y, Robinson MC, Tirado-Rives J, Jorgensen WL. Development and Testing of the OPLS-AA/M Force Field for RNA. Journal of Chemical Theory and Computation. PMID 30807148 DOI: 10.1021/acs.jctc.9b00054  0.88
2018 Yan XC, Metrano AJ, Robertson MJ, Abascal NC, Tirado-Rives J, Miller SJ, Jorgensen WL. Molecular Dynamics Simulations of a Conformationally Mobile Peptide-Based Catalyst for Atroposelective Bromination. Acs Catalysis. 8: 9968-9979. PMID 30687577 DOI: 10.1021/acscatal.8b03563  0.88
2018 Dodda LS, Tirado-Rives J, Jorgensen WL. Unbinding Dynamics of Non-Nucleoside Inhibitors from HIV-1 Reverse Transcriptase. The Journal of Physical Chemistry. B. PMID 30571126 DOI: 10.1021/acs.jpcb.8b10341  0.88
2018 Kudalkar SN, Beloor J, Quijano E, Spasov KA, Lee WG, Cisneros JA, Saltzman WM, Kumar P, Jorgensen WL, Anderson KS. Reply to Pandey et al.: Understanding the efficacy of a potential antiretroviral drug candidate in humanized mouse model of HIV infection. Proceedings of the National Academy of Sciences of the United States of America. PMID 30097540 DOI: 10.1073/pnas.1810136115  0.56
2018 Trivedi-Parmar V, Jorgensen WL. Advances and Insights for Small Molecule Inhibition of Macrophage Migration Inhibitory Factor. Journal of Medicinal Chemistry. PMID 29812929 DOI: 10.1021/acs.jmedchem.8b00589  0.52
2018 Cabeza de Vaca I, Qian Y, Vilseck JZ, Tirado-Rives J, Jorgensen WL. Enhanced Monte Carlo Methods for Modeling Proteins Including Computation of Absolute Free Energies of Binding. Journal of Chemical Theory and Computation. PMID 29708338 DOI: 10.1021/acs.jctc.8b00031  0.88
2018 Trivedi-Parmar V, Robertson MJ, Cisneros JA, Krimmer SG, Jorgensen WL. Optimization of Pyrazoles as Phenol Surrogates to Yield Potent Inhibitors of Macrophage Migration Inhibitory Factor. Chemmedchem. PMID 29575754 DOI: 10.1002/cmdc.201800158  0.84
2017 Robertson MJ, Tirado-Rives J, Jorgensen WL. Improved Treatment of Nucleosides and Nucleotides in the OPLS-AA Force Field. Chemical Physics Letters. 683: 276-280. PMID 29479109 DOI: 10.1016/j.cplett.2017.02.049  0.88
2017 Kudalkar SN, Beloor J, Quijano E, Spasov KA, Lee WG, Cisneros JA, Saltzman WM, Kumar P, Jorgensen WL, Anderson KS. From in silico hit to long-acting late-stage preclinical candidate to combat HIV-1 infection. Proceedings of the National Academy of Sciences of the United States of America. PMID 29279368 DOI: 10.1073/pnas.1717932115  0.56
2017 Dawson TK, Dziedzic P, Robertson MJ, Cisneros JA, Krimmer SG, Newton AS, Tirado-Rives J, Jorgensen WL. Adding a Hydrogen Bond May Not Help: Naphthyridinone vs Quinoline Inhibitors of Macrophage Migration Inhibitory Factor. Acs Medicinal Chemistry Letters. 8: 1287-1291. PMID 29259749 DOI: 10.1021/acsmedchemlett.7b00384  0.88
2017 Chan AH, Lee WG, Spasov KA, Cisneros JA, Kudalkar SN, Petrova ZO, Buckingham AB, Anderson KS, Jorgensen WL. Covalent inhibitors for eradication of drug-resistant HIV-1 reverse transcriptase: From design to protein crystallography. Proceedings of the National Academy of Sciences of the United States of America. PMID 28827354 DOI: 10.1073/pnas.1711463114  0.56
2017 Cole DJ, Janecek M, Stokes JE, Rossmann M, Faver JC, McKenzie GJ, Venkitaraman AR, Hyvönen M, Spring DR, Huggins DJ, Jorgensen WL. Computationally-guided optimization of small-molecule inhibitors of the Aurora A kinase-TPX2 protein-protein interaction. Chemical Communications (Cambridge, England). PMID 28787041 DOI: 10.1039/c7cc05379g  0.88
2017 Yan XC, Robertson MJ, Tirado-Rives J, Jorgensen WL. Improved Description of Sulfur Charge Anisotropy in OPLS Force Fields. Model Development and Parameterization. The Journal of Physical Chemistry. B. PMID 28627890 DOI: 10.1021/acs.jpcb.7b04233  0.88
2017 Puleo DE, Kucera K, Hammarén HM, Ungureanu D, Newton AS, Silvennoinen O, Jorgensen WL, Schlessinger J. Identification and Characterization of JAK2 Pseudokinase Domain Small Molecule Binders. Acs Medicinal Chemistry Letters. 8: 618-621. PMID 28626521 DOI: 10.1021/acsmedchemlett.7b00153  0.52
2017 Newton AS, Deiana L, Puleo DE, Cisneros JA, Cutrona KJ, Schlessinger J, Jorgensen WL. JAK2 JH2 Fluorescence Polarization Assay and Crystal Structures for Complexes with Three Small Molecules. Acs Medicinal Chemistry Letters. 8: 614-617. PMID 28626520 DOI: 10.1021/acsmedchemlett.7b00154  0.56
2017 Dodda LS, Cabeza de Vaca I, Tirado-Rives J, Jorgensen WL. LigParGen web server: an automatic OPLS-AA parameter generator for organic ligands. Nucleic Acids Research. PMID 28444340 DOI: 10.1093/nar/gkx312  0.88
2017 Dodda LS, Vilseck JZ, Tirado-Rives J, Jorgensen WL. Localized Bond Charge Corrected CM1A Charges for Condensed-Phase Simulations. The Journal of Physical Chemistry. B. PMID 28224794 DOI: 10.1021/acs.jpcb.7b00272  0.88
2017 Kudalkar SN, Beloor J, Chan AH, Lee WG, Jorgensen WL, Kumar P, Anderson KS. Structural and Preclinical Studies of Computationally-Designed Non-nucleoside Reverse Transcriptase Inhibitors for Treating HIV infection. Molecular Pharmacology. PMID 28167742 DOI: 10.1124/mol.116.107755  0.56
2017 Cisneros JA, Robertson MJ, Mercado BQ, Jorgensen WL. Systematic Study of Effects of Structural Modifications on the Aqueous Solubility of Drug-like Molecules. Acs Medicinal Chemistry Letters. 8: 124-127. PMID 28105287 DOI: 10.1021/acsmedchemlett.6b00451  0.84
2016 Lee WG, Chan AH, Spasov KA, Anderson KS, Jorgensen WL. Design, Conformation, and Crystallography of 2-Naphthyl Phenyl Ethers as Potent Anti-HIV Agents. Acs Medicinal Chemistry Letters. 7: 1156-1160. PMID 27994756 DOI: 10.1021/acsmedchemlett.6b00390  0.56
2016 Robertson MJ, Tirado-Rives J, Jorgensen WL. Performance of Protein-Ligand Force Fields for the Flavodoxin - Flavin Mononucleotide System. The Journal of Physical Chemistry Letters. PMID 27441982 DOI: 10.1021/acs.jpclett.6b01229  0.88
2016 Cisneros JA, Robertson MJ, Valhondo M, Jorgensen WL. A Fluorescence Polarization Assay for Binding to Macrophage Migration Inhibitory Factor and Crystal Structures for Complexes of Two Potent Inhibitors. Journal of the American Chemical Society. PMID 27299179 DOI: 10.1021/jacs.6b04910  0.84
2016 Cisneros JA, Robertson MJ, Valhondo M, Jorgensen WL. Irregularities in enzyme assays: The case of macrophage migration inhibitory factor. Bioorganic & Medicinal Chemistry Letters. PMID 27156768 DOI: 10.1016/j.bmcl.2016.04.074  0.84
2016 Cole DJ, Vilseck JZ, Tirado-Rives J, Payne MC, Jorgensen WL. Biomolecular Force Field Parameterization via Atoms-in-Molecule Electron Density Partitioning. Journal of Chemical Theory and Computation. PMID 27057643 DOI: 10.1021/acs.jctc.6b00027  1
2016 Yan XC, Tirado-Rives J, Jorgensen WL. Hydration Properties and Solvent Effects for All-Atom Solutes in Polarizable Coarse-Grained Water. The Journal of Physical Chemistry. B. PMID 26901452 DOI: 10.1021/acs.jpcb.6b00399  0.88
2015 Harder E, Damm W, Maple J, Wu C, Reboul M, Xiang JY, Wang L, Lupyan D, Dahlgren MK, Knight JL, Kaus JW, Cerutti D, Krilov G, Jorgensen WL, Abel R, et al. OPLS3: a force field providing broad coverage of drug-like small molecules and proteins. Journal of Chemical Theory and Computation. PMID 26584231 DOI: 10.1021/acs.jctc.5b00864  0.4
2015 Dodda LS, Vilseck JZ, Cutrona KJ, Jorgensen WL. Evaluation of CM5 Charges for Nonaqueous Condensed-Phase Modeling. Journal of Chemical Theory and Computation. 11: 4273-82. PMID 26575922 DOI: 10.1021/acs.jctc.5b00414  1
2015 Gray WT, Frey KM, Laskey SB, Mislak AC, Spasov KA, Lee WG, Bollini M, Siliciano RF, Jorgensen WL, Anderson KS. Potent Inhibitors Active against HIV Reverse Transcriptase with K101P, a Mutation Conferring Rilpivirine Resistance. Acs Medicinal Chemistry Letters. 6: 1075-9. PMID 26487915 DOI: 10.1021/acsmedchemlett.5b00254  1
2015 Vilseck JZ, Kostal J, Tirado-Rives J, Jorgensen WL. Application of a BOSS-Gaussian interface for QM/MM simulations of Henry and methyl transfer reactions. Journal of Computational Chemistry. 36: 2064-74. PMID 26311531 DOI: 10.1002/jcc.24045  1
2015 Robertson MJ, Tirado-Rives J, Jorgensen WL. Improved Peptide and Protein Torsional Energetics with the OPLS-AA Force Field. Journal of Chemical Theory and Computation. 11: 3499-3509. PMID 26190950 DOI: 10.1021/acs.jctc.5b00356  1
2015 Lee WG, Frey KM, Gallardo-Macias R, Spasov KA, Chan AH, Anderson KS, Jorgensen WL. Discovery and crystallography of bicyclic arylaminoazines as potent inhibitors of HIV-1 reverse transcriptase. Bioorganic & Medicinal Chemistry Letters. 25: 4824-7. PMID 26166629 DOI: 10.1016/j.bmcl.2015.06.074  0.56
2015 Weiser JN, Roche AM, Hergott CB, LaRose MI, Connolly T, Jorgensen WL, Leng L, Bucala R, Das R. Macrophage Migration Inhibitory Factor Is Detrimental in Pneumococcal Pneumonia and a Target for Therapeutic Immunomodulation. The Journal of Infectious Diseases. PMID 25943202 DOI: 10.1093/infdis/jiv262  1
2015 Mukerjee A, Iyidogan P, Castellanos-Gonzalez A, Cisneros JA, Czyzyk D, Ranjan AP, Jorgensen WL, White AC, Vishwanatha JK, Anderson KS. A nanotherapy strategy significantly enhances anticryptosporidial activity of an inhibitor of bifunctional thymidylate synthase-dihydrofolate reductase from Cryptosporidium. Bioorganic & Medicinal Chemistry Letters. 25: 2065-7. PMID 25900220 DOI: 10.1016/j.bmcl.2015.03.091  1
2015 Frey KM, Puleo DE, Spasov KA, Bollini M, Jorgensen WL, Anderson KS. Structure-based evaluation of non-nucleoside inhibitors with improved potency and solubility that target HIV reverse transcriptase variants. Journal of Medicinal Chemistry. 58: 2737-45. PMID 25700160 DOI: 10.1021/jm501908a  1
2015 Dziedzic P, Cisneros JA, Robertson MJ, Hare AA, Danford NE, Baxter RH, Jorgensen WL. Design, synthesis, and protein crystallography of biaryltriazoles as potent tautomerase inhibitors of macrophage migration inhibitory factor. Journal of the American Chemical Society. 137: 2996-3003. PMID 25697265 DOI: 10.1021/ja512112j  1
2015 Wang L, Wu Y, Deng Y, Kim B, Pierce L, Krilov G, Lupyan D, Robinson S, Dahlgren MK, Greenwood J, Romero DL, Masse C, Knight JL, Steinbrecher T, Beuming T, ... ... Jorgensen WL, et al. Accurate and reliable prediction of relative ligand binding potency in prospective drug discovery by way of a modern free-energy calculation protocol and force field. Journal of the American Chemical Society. 137: 2695-703. PMID 25625324 DOI: 10.1021/ja512751q  1
2015 Sauler M, Zhang Y, Min JN, Leng L, Shan P, Roberts S, Jorgensen WL, Bucala R, Lee PJ. Endothelial CD74 mediates macrophage migration inhibitory factor protection in hyperoxic lung injury. Faseb Journal : Official Publication of the Federation of American Societies For Experimental Biology. 29: 1940-9. PMID 25609432 DOI: 10.1096/fj.14-260299  0.36
2015 Vilseck JZ, Tirado-Rives J, Jorgensen WL. Determination of partial molar volumes from free energy perturbation theory. Physical Chemistry Chemical Physics : Pccp. 17: 8407-15. PMID 25589343 DOI: 10.1039/c4cp05304d  1
2015 Cole DJ, Tirado-Rives J, Jorgensen WL. Molecular dynamics and Monte Carlo simulations for protein-ligand binding and inhibitor design. Biochimica Et Biophysica Acta. 1850: 966-71. PMID 25196360 DOI: 10.1016/j.bbagen.2014.08.018  1
2015 Robertson MJ, Jorgensen WL. Illustrating Concepts in Physical Organic Chemistry with 3D Printed Orbitals Journal of Chemical Education. 92: 2113-2116. DOI: 10.1021/acs.jchemed.5b00682  1
2015 Lee WG, Frey KM, Gallardo-Macias R, Spasov KA, Chan AH, Anderson KS, Jorgensen WL. Discovery and crystallography of bicyclic arylaminoazines as potent inhibitors of HIV-1 reverse transcriptase Bioorganic and Medicinal Chemistry Letters. DOI: 10.1016/j.bmcl.2015.06.074  1
2014 Acevedo O, Jorgensen WL. Quantum and Molecular Mechanical (QM/MM) Monte Carlo Techniques for Modeling Condensed-Phase Reactions. Wiley Interdisciplinary Reviews. Computational Molecular Science. 4: 422-435. PMID 25431625 DOI: 10.1002/wcms.1180  1
2014 Lee WG, Frey KM, Gallardo-Macias R, Spasov KA, Bollini M, Anderson KS, Jorgensen WL. Picomolar Inhibitors of HIV-1 Reverse Transcriptase: Design and Crystallography of Naphthyl Phenyl Ethers. Acs Medicinal Chemistry Letters. 5: 1259-62. PMID 25408842 DOI: 10.1021/ml5003713  1
2014 Parker CG, Dahlgren MK, Tao RN, Li DT, Douglass EF, Shoda T, Jawanda N, Spasov KA, Lee S, Zhou N, Domaoal RA, Sutton RE, Anderson KS, Jorgensen WL, Krystal M, et al. Illuminating HIV gp120-Ligand Recognition through Computationally-Driven Optimization of Antibody-Recruiting Molecules. Chemical Science (Royal Society of Chemistry : 2010). 5: 2311-2317. PMID 25379167 DOI: 10.1039/C4SC00484A  1
2014 Pantouris G, Rajasekaran D, Garcia AB, Ruiz VG, Leng L, Jorgensen WL, Bucala R, Lolis EJ. Crystallographic and receptor binding characterization of Plasmodium falciparum macrophage migration inhibitory factor complexed to two potent inhibitors. Journal of Medicinal Chemistry. 57: 8652-6. PMID 25268646 DOI: 10.1021/jm501168q  1
2014 Kumar VP, Cisneros JA, Frey KM, Castellanos-Gonzalez A, Wang Y, Gangjee A, White AC, Jorgensen WL, Anderson KS. Structural studies provide clues for analog design of specific inhibitors of Cryptosporidium hominis thymidylate synthase-dihydrofolate reductase. Bioorganic & Medicinal Chemistry Letters. 24: 4158-61. PMID 25127103 DOI: 10.1016/j.bmcl.2014.07.049  1
2014 Vilseck JZ, Tirado-Rives J, Jorgensen WL. Evaluation of CM5 Charges for Condensed-Phase Modeling. Journal of Chemical Theory and Computation. 10: 2802-2812. PMID 25061445 DOI: 10.1021/ct500016d  1
2014 Marchand C, Huang SY, Dexheimer TS, Lea WA, Mott BT, Chergui A, Naumova A, Stephen AG, Rosenthal AS, Rai G, Murai J, Gao R, Maloney DJ, Jadhav A, Jorgensen WL, et al. Biochemical assays for the discovery of TDP1 inhibitors. Molecular Cancer Therapeutics. 13: 2116-26. PMID 25024006 DOI: 10.1158/1535-7163.MCT-13-0952  1
2014 Cole DJ, Tirado-Rives J, Jorgensen WL. Enhanced Monte Carlo Sampling through Replica Exchange with Solute Tempering. Journal of Chemical Theory and Computation. 10: 565-571. PMID 24803853 DOI: 10.1021/ct400989x  1
2014 Mislak AC, Frey KM, Bollini M, Jorgensen WL, Anderson KS. A mechanistic and structural investigation of modified derivatives of the diaryltriazine class of NNRTIs targeting HIV-1 reverse transcriptase. Biochimica Et Biophysica Acta. 1840: 2203-11. PMID 24726448 DOI: 10.1016/j.bbagen.2014.04.001  1
2014 Yan XC, Schyman P, Jorgensen WL. Cooperative effects and optimal halogen bonding motifs for self-assembling systems. The Journal of Physical Chemistry. A. 118: 2820-6. PMID 24678636 DOI: 10.1021/jp501553j  1
2014 Sharma H, Landau MJ, Sullivan TJ, Kumar VP, Dahlgren MK, Jorgensen WL, Anderson KS. Virtual screening reveals allosteric inhibitors of the Toxoplasma gondii thymidylate synthase-dihydrofolate reductase. Bioorganic & Medicinal Chemistry Letters. 24: 1232-5. PMID 24440298 DOI: 10.1016/j.bmcl.2013.12.039  1
2014 Frey KM, Gray WT, Spasov KA, Bollini M, Gallardo-Macias R, Jorgensen WL, Anderson KS. Structure-based evaluation of C5 derivatives in the catechol diether series targeting HIV-1 reverse transcriptase. Chemical Biology & Drug Design. 83: 541-9. PMID 24289305 DOI: 10.1111/cbdd.12266  1
2014 Wolters LP, Schyman P, Pavan MJ, Jorgensen WL, Bickelhaupt FM, Kozuch S. The many faces of halogen bonding: A review of theoretical models and methods Wiley Interdisciplinary Reviews: Computational Molecular Science. 4: 523-540. DOI: 10.1002/wcms.1189  1
2013 Jorgensen WL. Foundations of biomolecular modeling. Cell. 155: 1199-202. PMID 24315087 DOI: 10.1016/j.cell.2013.11.023  1
2013 Lee WG, Gallardo-Macias R, Frey KM, Spasov KA, Bollini M, Anderson KS, Jorgensen WL. Picomolar inhibitors of HIV reverse transcriptase featuring bicyclic replacement of a cyanovinylphenyl group. Journal of the American Chemical Society. 135: 16705-13. PMID 24151856 DOI: 10.1021/ja408917n  1
2013 Bollini M, Cisneros JA, Spasov KA, Anderson KS, Jorgensen WL. Optimization of diarylazines as anti-HIV agents with dramatically enhanced solubility. Bioorganic & Medicinal Chemistry Letters. 23: 5213-6. PMID 23937980 DOI: 10.1016/j.bmcl.2013.06.091  1
2013 Bollini M, Frey KM, Cisneros JA, Spasov KA, Das K, Bauman JD, Arnold E, Anderson KS, Jorgensen WL. Extension into the entrance channel of HIV-1 reverse transcriptase--crystallography and enhanced solubility. Bioorganic & Medicinal Chemistry Letters. 23: 5209-12. PMID 23899617 DOI: 10.1016/j.bmcl.2013.06.093  1
2013 Lee LP, Cole DJ, Skylaris CK, Jorgensen WL, Payne MC. Polarized Protein-Specific Charges from Atoms-in-Molecule Electron Density Partitioning. Journal of Chemical Theory and Computation. 9: 2981-2991. PMID 23894231 DOI: 10.1021/ct400279d  1
2013 Wang J, Tong C, Yan X, Yeung E, Gandavadi S, Hare AA, Du X, Chen Y, Xiong H, Ma C, Leng L, Young LH, Jorgensen WL, Li J, Bucala R. Limiting cardiac ischemic injury by pharmacological augmentation of macrophage migration inhibitory factor-AMP-activated protein kinase signal transduction. Circulation. 128: 225-36. PMID 23753877 DOI: 10.1161/CIRCULATIONAHA.112.000862  1
2013 Bailey CM, Sullivan TJ, Iyidogan P, Tirado-Rives J, Chung R, Ruiz-Caro J, Mohamed E, Jorgensen WL, Jorgensen W, Hunter R, Anderson KS. Bifunctional inhibition of human immunodeficiency virus type 1 reverse transcriptase: mechanism and proof-of-concept as a novel therapeutic design strategy. Journal of Medicinal Chemistry. 56: 3959-68. PMID 23659183 DOI: 10.1021/jm400160s  1
2013 Dahlgren MK, Schyman P, Tirado-Rives J, Jorgensen WL. Characterization of biaryl torsional energetics and its treatment in OPLS all-atom force fields. Journal of Chemical Information and Modeling. 53: 1191-9. PMID 23621692 DOI: 10.1021/ci4001597  1
2013 Hall ML, Jorgensen WL, Whitehead L. Automated ligand- and structure-based protocol for in silico prediction of human serum albumin binding. Journal of Chemical Information and Modeling. 53: 907-22. PMID 23472823 DOI: 10.1021/ci3006098  1
2013 Sun H, Choo-Wing R, Fan J, Leng L, Syed MA, Hare AA, Jorgensen WL, Bucala R, Bhandari V. Small molecular modulation of macrophage migration inhibitory factor in the hyperoxia-induced mouse model of bronchopulmonary dysplasia. Respiratory Research. 14: 27. PMID 23448134 DOI: 10.1186/1465-9921-14-27  1
2013 Schyman P, Jorgensen WL. Exploring Adsorption of Water and Ions on Carbon Surfaces using a Polarizable Force Field. The Journal of Physical Chemistry Letters. 4: 468-474. PMID 23440601 DOI: 10.1021/jz302085c  1
2013 Bollini M, Gallardo-Macias R, Spasov KA, Tirado-Rives J, Anderson KS, Jorgensen WL. Optimization of benzyloxazoles as non-nucleoside inhibitors of HIV-1 reverse transcriptase to enhance Y181C potency. Bioorganic & Medicinal Chemistry Letters. 23: 1110-3. PMID 23298809 DOI: 10.1016/j.bmcl.2012.11.115  1
2012 Jorgensen WL, Schyman P. Treatment of Halogen Bonding in the OPLS-AA Force Field; Application to Potent Anti-HIV Agents. Journal of Chemical Theory and Computation. 8: 3895-3801. PMID 23329896 DOI: 10.1021/ct300180w  1
2012 Frey KM, Bollini M, Mislak AC, Cisneros JA, Gallardo-Macias R, Jorgensen WL, Anderson KS. Crystal structures of HIV-1 reverse transcriptase with picomolar inhibitors reveal key interactions for drug design. Journal of the American Chemical Society. 134: 19501-3. PMID 23163887 DOI: 10.1021/ja3092642  1
2012 Jorgensen WL. Challenges for academic drug discovery. Angewandte Chemie (International Ed. in English). 51: 11680-4. PMID 23097176 DOI: 10.1002/anie.201204625  1
2012 Dahlgren MK, Garcia AB, Hare AA, Tirado-Rives J, Leng L, Bucala R, Jorgensen WL. Virtual screening and optimization yield low-nanomolar inhibitors of the tautomerase activity of Plasmodium falciparum macrophage migration inhibitory factor. Journal of Medicinal Chemistry. 55: 10148-59. PMID 23067344 DOI: 10.1021/jm301269s  1
2012 Buckley DL, Gustafson JL, Van Molle I, Roth AG, Tae HS, Gareiss PC, Jorgensen WL, Ciulli A, Crews CM. Small-molecule inhibitors of the interaction between the E3 ligase VHL and HIF1α. Angewandte Chemie (International Ed. in English). 51: 11463-7. PMID 23065727 DOI: 10.1002/anie.201206231  1
2012 Choi S, Kim HR, Leng L, Kang I, Jorgensen WL, Cho CS, Bucala R, Kim WU. Role of macrophage migration inhibitory factor in the regulatory T cell response of tumor-bearing mice. Journal of Immunology (Baltimore, Md. : 1950). 189: 3905-13. PMID 22972922 DOI: 10.4049/jimmunol.1102152  1
2012 Leung CS, Leung SS, Tirado-Rives J, Jorgensen WL. Methyl effects on protein-ligand binding. Journal of Medicinal Chemistry. 55: 4489-500. PMID 22500930 DOI: 10.1021/jm3003697  1
2012 Buckley DL, Van Molle I, Gareiss PC, Tae HS, Michel J, Noblin DJ, Jorgensen WL, Ciulli A, Crews CM. Targeting the von Hippel-Lindau E3 ubiquitin ligase using small molecules to disrupt the VHL/HIF-1α interaction. Journal of the American Chemical Society. 134: 4465-8. PMID 22369643 DOI: 10.1021/ja209924v  1
2012 Ekkati AR, Bollini M, Domaoal RA, Spasov KA, Anderson KS, Jorgensen WL. Discovery of dimeric inhibitors by extension into the entrance channel of HIV-1 reverse transcriptase. Bioorganic & Medicinal Chemistry Letters. 22: 1565-8. PMID 22269110 DOI: 10.1016/j.bmcl.2011.12.132  1
2012 Kostal J, Voutchkova AM, Jorgensen WL. Investigation of solvent effects on the rate and stereoselectivity of the Henry reaction. Organic Letters. 14: 260-3. PMID 22168236 DOI: 10.1021/ol2030394  1
2011 Ravindranathan K, Tirado-Rives J, Jorgensen WL, Guimarães CR. Improving MM-GB/SA Scoring through the Application of the Variable Dielectric Model. Journal of Chemical Theory and Computation. 7: 3859-3865. PMID 22606071 DOI: 10.1021/ct200565u  1
2011 Bollini M, Domaoal RA, Thakur VV, Gallardo-Macias R, Spasov KA, Anderson KS, Jorgensen WL. Computationally-guided optimization of a docking hit to yield catechol diethers as potent anti-HIV agents. Journal of Medicinal Chemistry. 54: 8582-91. PMID 22081993 DOI: 10.1021/jm201134m  1
2011 Alexandrova AN, Jorgensen WL. On the mechanism and rate of spontaneous decomposition of amino acids. The Journal of Physical Chemistry. B. 115: 13624-32. PMID 21995727 DOI: 10.1021/jp2081808  1
2011 Jorgensen WL, Bollini M, Thakur VV, Domaoal RA, Spasov KA, Anderson KS. Efficient discovery of potent anti-HIV agents targeting the Tyr181Cys variant of HIV reverse transcriptase. Journal of the American Chemical Society. 133: 15686-96. PMID 21853995 DOI: 10.1021/ja2058583  1
2011 Jorgensen WL, Trofimov A, Du X, Hare AA, Leng L, Bucala R. Benzisothiazolones as modulators of macrophage migration inhibitory factor. Bioorganic & Medicinal Chemistry Letters. 21: 4545-9. PMID 21719283 DOI: 10.1016/j.bmcl.2011.05.127  1
2011 Ekkati AR, Madiyan V, Ravindranathan KP, H Bae J, Schlessinger J, Jorgensen WL. Aryl Extensions of Thienopyrimidinones as Fibroblast Growth Factor Receptor 1 Kinase Inhibitors. Tetrahedron Letters. 52: 2228-2231. PMID 21516197 DOI: 10.1016/j.tetlet.2010.12.081  1
2010 Luccarelli J, Michel J, Tirado-Rives J, Jorgensen WL. Effects of Water Placement on Predictions of Binding Affinities for p38α MAP Kinase Inhibitors. Journal of Chemical Theory and Computation. 6: 3850-3856. PMID 21278915 DOI: 10.1021/ct100504h  1
2010 Jorgensen WL, Gandavadi S, Du X, Hare AA, Trofimov A, Leng L, Bucala R. Receptor agonists of macrophage migration inhibitory factor. Bioorganic & Medicinal Chemistry Letters. 20: 7033-6. PMID 20971005 DOI: 10.1016/j.bmcl.2010.09.118  1
2010 Terhorst JP, Jorgensen WL. E/Z Energetics for Molecular Modeling and Design. Journal of Chemical Theory and Computation. 6: 2762-2769. PMID 20871784 DOI: 10.1021/ct1004017  1
2010 Crane CM, Pierce JG, Leung SS, Tirado-Rives J, Jorgensen WL, Boger DL. Synthesis and evaluation of selected key methyl ether derivatives of vancomycin aglycon. Journal of Medicinal Chemistry. 53: 7229-35. PMID 20853900 DOI: 10.1021/jm100946e  1
2010 Hare AA, Leng L, Gandavadi S, Du X, Cournia Z, Bucala R, Jorgensen WL. Optimization of N-benzyl-benzoxazol-2-ones as receptor antagonists of macrophage migration inhibitory factor (MIF). Bioorganic & Medicinal Chemistry Letters. 20: 5811-4. PMID 20728358 DOI: 10.1016/j.bmcl.2010.07.129  1
2010 Zhang AX, Murelli RP, Barinka C, Michel J, Cocleaza A, Jorgensen WL, Lubkowski J, Spiegel DA. A remote arene-binding site on prostate specific membrane antigen revealed by antibody-recruiting small molecules. Journal of the American Chemical Society. 132: 12711-6. PMID 20726553 DOI: 10.1021/ja104591m  1
2010 Jorgensen WL. Drug discovery: Pulled from a protein's embrace. Nature. 466: 42-3. PMID 20596009 DOI: 10.1038/466042a  1
2010 Acevedo O, Jorgensen WL. Exploring solvent effects upon the Menshutkin reaction using a polarizable force field. The Journal of Physical Chemistry. B. 114: 8425-30. PMID 20527873 DOI: 10.1021/jp100765v  1
2010 Kostal J, Jorgensen WL. Thorpe-Ingold acceleration of oxirane formation is mostly a solvent effect. Journal of the American Chemical Society. 132: 8766-73. PMID 20524660 DOI: 10.1021/ja1023755  1
2010 Leung CS, Zeevaart JG, Domaoal RA, Bollini M, Thakur VV, Spasov KA, Anderson KS, Jorgensen WL. Eastern extension of azoles as non-nucleoside inhibitors of HIV-1 reverse transcriptase; cyano group alternatives. Bioorganic & Medicinal Chemistry Letters. 20: 2485-8. PMID 20304641 DOI: 10.1016/j.bmcl.2010.03.006  1
2010 Thomas LL, Tirado-Rives J, Jorgensen WL. Quantum mechanical/molecular mechanical modeling finds Diels-Alder reactions are accelerated less on the surface of water than in water. Journal of the American Chemical Society. 132: 3097-104. PMID 20148559 DOI: 10.1021/ja909740y  1
2010 Ravindranathan KP, Mandiyan V, Ekkati AR, Bae JH, Schlessinger J, Jorgensen WL. Discovery of novel fibroblast growth factor receptor 1 kinase inhibitors by structure-based virtual screening. Journal of Medicinal Chemistry. 53: 1662-72. PMID 20121196 DOI: 10.1021/jm901386e  1
2010 Acevedo O, Jorgensen WL. Advances in quantum and molecular mechanical (QM/MM) simulations for organic and enzymatic reactions. Accounts of Chemical Research. 43: 142-51. PMID 19728702 DOI: 10.1021/ar900171c  1
2009 Murelli RP, Zhang AX, Michel J, Jorgensen WL, Spiegel DA. Chemical control over immune recognition: a class of antibody-recruiting small molecules that target prostate cancer. Journal of the American Chemical Society. 131: 17090-2. PMID 19888723 DOI: 10.1021/ja906844e  1
2009 Chen X, Regan CK, Craig SL, Krenske EH, Houk KN, Jorgensen WL, Brauman JI. Steric and solvation effects in ionic S(N)2 reactions. Journal of the American Chemical Society. 131: 16162-70. PMID 19842649 DOI: 10.1021/ja9053459  1
2009 Michel J, Tirado-Rives J, Jorgensen WL. Energetics of displacing water molecules from protein binding sites: consequences for ligand optimization. Journal of the American Chemical Society. 131: 15403-11. PMID 19778066 DOI: 10.1021/ja906058w  1
2009 Michel J, Tirado-Rives J, Jorgensen WL. Prediction of the water content in protein binding sites. The Journal of Physical Chemistry. B. 113: 13337-46. PMID 19754086 DOI: 10.1021/jp9047456  1
2009 Leung SS, Tirado-Rives J, Jorgensen WL. Vancomycin analogs: Seeking improved binding of d-Ala-d-Ala and d-Ala-d-Lac peptides by side-chain and backbone modifications. Bioorganic & Medicinal Chemistry. 17: 5874-86. PMID 19620008 DOI: 10.1016/j.bmc.2009.07.006  1
2009 Michel J, Harker EA, Tirado-Rives J, Jorgensen WL, Schepartz A. In Silico Improvement of beta3-peptide inhibitors of p53 x hDM2 and p53 x hDMX. Journal of the American Chemical Society. 131: 6356-7. PMID 19415930 DOI: 10.1021/ja901478e  1
2009 Nichols SE, Domaoal RA, Thakur VV, Tirado-Rives J, Anderson KS, Jorgensen WL. Discovery of wild-type and Y181C mutant non-nucleoside HIV-1 reverse transcriptase inhibitors using virtual screening with multiple protein structures. Journal of Chemical Information and Modeling. 49: 1272-9. PMID 19374380 DOI: 10.1021/ci900068k  1
2009 Jorgensen WL. Efficient drug lead discovery and optimization. Accounts of Chemical Research. 42: 724-33. PMID 19317443 DOI: 10.1021/ar800236t  1
2009 Dasgupta T, Chitnumsub P, Kamchonwongpaisan S, Maneeruttanarungroj C, Nichols SE, Lyons TM, Tirado-Rives J, Jorgensen WL, Yuthavong Y, Anderson KS. Exploiting structural analysis, in silico screening, and serendipity to identify novel inhibitors of drug-resistant falciparum malaria. Acs Chemical Biology. 4: 29-40. PMID 19146480 DOI: 10.1021/cb8002804  1
2009 Alexandrova AN, Jorgensen WL. Origin of the activity drop with the E50D variant of catalytic antibody 34E4 for Kemp elimination. The Journal of Physical Chemistry. B. 113: 497-504. PMID 19132861 DOI: 10.1021/jp8076084  1
2009 Leung SS, Tirado-Rives J, Jorgensen WL. Vancomycin resistance: modeling backbone variants with D-Ala-D-Ala and D-Ala-D-Lac peptides. Bioorganic & Medicinal Chemistry Letters. 19: 1236-9. PMID 19128968 DOI: 10.1016/j.bmcl.2008.12.072  1
2009 Cournia Z, Leng L, Gandavadi S, Du X, Bucala R, Jorgensen WL. Discovery of human macrophage migration inhibitory factor (MIF)-CD74 antagonists via virtual screening. Journal of Medicinal Chemistry. 52: 416-24. PMID 19090668 DOI: 10.1021/jm801100v  1
2009 Martucci WE, Udier-Blagovic M, Atreya C, Babatunde O, Vargo MA, Jorgensen WL, Anderson KS. Novel non-active site inhibitor of Cryptosporidium hominis TS-DHFR identified by a virtual screen. Bioorganic & Medicinal Chemistry Letters. 19: 418-23. PMID 19059777 DOI: 10.1016/j.bmcl.2008.11.054  1
2008 Tirado-Rives J, Jorgensen WL. Performance of B3LYP Density Functional Methods for a Large Set of Organic Molecules. Journal of Chemical Theory and Computation. 4: 297-306. PMID 26620661 DOI: 10.1021/ct700248k  0.88
2008 Jorgensen WL, Thomas LL. Perspective on Free-Energy Perturbation Calculations for Chemical Equilibria. Journal of Chemical Theory and Computation. 4: 869-876. PMID 19936324 DOI: 10.1021/ct800011m  1
2008 Alexandrova AN, Röthlisberger D, Baker D, Jorgensen WL. Catalytic mechanism and performance of computationally designed enzymes for Kemp elimination. Journal of the American Chemical Society. 130: 15907-15. PMID 18975945 DOI: 10.1021/ja804040s  1
2008 Zeevaart JG, Wang L, Thakur VV, Leung CS, Tirado-Rives J, Bailey CM, Domaoal RA, Anderson KS, Jorgensen WL. Optimization of azoles as anti-human immunodeficiency virus agents guided by free-energy calculations. Journal of the American Chemical Society. 130: 9492-9. PMID 18588301 DOI: 10.1021/ja8019214  1
2008 Wiberg KB, Wang YG, Wilson SM, Vaccaro PH, Jorgensen WL, Crawford TD, Abrams ML, Cheeseman JR, Luderer M. Optical rotatory dispersion of 2,3-hexadiene and 2,3-pentadiene. The Journal of Physical Chemistry. A. 112: 2415-22. PMID 18281963 DOI: 10.1021/jp076572o  1
2008 Smith MB, Rader LH, Franklin AM, Taylor EV, Smith KD, Smith RH, Tirado-Rives J, Jorgensen WL. Energetic effects for observed and unobserved HIV-1 reverse transcriptase mutations of residues L100, V106, and Y181 in the presence of nevirapine and efavirenz. Bioorganic & Medicinal Chemistry Letters. 18: 969-72. PMID 18166457 DOI: 10.1016/j.bmcl.2007.12.033  1
2008 Tirado-Rives J, Jorgensen WL. Performance of B3LYP density functional methods for a large set of organic molecules Journal of Chemical Theory and Computation. 4: 297-306. DOI: 10.1021/ct700248k  1
2007 Acevedo O, Jorgensen WL. Understanding Rate Accelerations for Diels-Alder Reactions in Solution Using Enhanced QM/MM Methodology. Journal of Chemical Theory and Computation. 3: 1412-9. PMID 26633213 DOI: 10.1021/ct700078b  1
2007 Gunaydin H, Acevedo O, Jorgensen WL, Houk KN. Computation of Accurate Activation Barriers for Methyl-Transfer Reactions of Sulfonium and Ammonium Salts in Aqueous Solution. Journal of Chemical Theory and Computation. 3: 1028-35. PMID 26627421 DOI: 10.1021/ct050318n  1
2007 Acevedo O, Jorgensen WL, Evanseck JD. Elucidation of Rate Variations for a Diels-Alder Reaction in Ionic Liquids from QM/MM Simulations. Journal of Chemical Theory and Computation. 3: 132-8. PMID 26627159 DOI: 10.1021/ct6002753  1
2007 Jorgensen WL, Jensen KP, Alexandrova AN. Polarization Effects for Hydrogen-Bonded Complexes of Substituted Phenols with Water and Chloride Ion. Journal of Chemical Theory and Computation. 3: 1987-1992. PMID 21132092 DOI: 10.1021/ct7001754  1
2007 Barreiro G, Guimarães CR, Tubert-Brohman I, Lyons TM, Tirado-Rives J, Jorgensen WL. Search for non-nucleoside inhibitors of HIV-1 reverse transcriptase using chemical similarity, molecular docking, and MM-GB/SA scoring. Journal of Chemical Information and Modeling. 47: 2416-28. PMID 17949071 DOI: 10.1021/ci700271z  1
2007 Barreiro G, Kim JT, Guimarães CR, Bailey CM, Domaoal RA, Wang L, Anderson KS, Jorgensen WL. From docking false-positive to active anti-HIV agent. Journal of Medicinal Chemistry. 50: 5324-9. PMID 17918923 DOI: 10.1021/jm070683u  1
2007 Alexandrova AN, Jorgensen WL. Why urea eliminates ammonia rather than hydrolyzes in aqueous solution. The Journal of Physical Chemistry. B. 111: 720-30. PMID 17249815 DOI: 10.1021/jp066478s  1
2007 Jorgensen WL. Special issue on polarization Journal of Chemical Theory and Computation. 3: 1877. DOI: 10.1021/ct700252g  1
2007 Acevedo O, Jorgensen WL. Understanding rate accelerations for Diels-Alder reactions in solution using enhanced QM/MM methodology Journal of Chemical Theory and Computation. 3: 1412-1419. DOI: 10.1021/ct700078b  1
2007 Acevedo O, Jorgensen WL, Evanseck JD. Elucidation of rate variations for a diels-alder reaction in ionic liquids from QM/MM simulations Journal of Chemical Theory and Computation. 3: 132-138. DOI: 10.1021/ct6002753  1
2007 Gunaydin H, Acevedo O, Jorgensen WL, Houk KN. Computation of accurate activation barriers for methyl-transfer reactions of sulfonium and ammonium salts in aqueous solution Journal of Chemical Theory and Computation. 3: 1028-1035. DOI: 10.1021/ct050318n  1
2006 Jensen KP, Jorgensen WL. Halide, Ammonium, and Alkali Metal Ion Parameters for Modeling Aqueous Solutions. Journal of Chemical Theory and Computation. 2: 1499-509. PMID 26627020 DOI: 10.1021/ct600252r  0.48
2006 Sattelmeyer KW, Tubert-Brohman I, Jorgensen WL. NO-MNDO:  Reintroduction of the Overlap Matrix into MNDO. Journal of Chemical Theory and Computation. 2: 413-9. PMID 26626528 DOI: 10.1021/ct050174c  1
2006 Tubert-Brohman I, Acevedo O, Jorgensen WL. Elucidation of hydrolysis mechanisms for fatty acid amide hydrolase and its Lys142Ala variant via QM/MM simulations. Journal of the American Chemical Society. 128: 16904-13. PMID 17177441 DOI: 10.1021/ja065863s  1
2006 Sattelmeyer KW, Tirado-Rives J, Jorgensen WL. Comparison of SCC-DFTB and NDDO-based semiempirical molecular orbital methods for organic molecules. The Journal of Physical Chemistry. A. 110: 13551-9. PMID 17165882 DOI: 10.1021/jp064544k  1
2006 Kim JT, Hamilton AD, Bailey CM, Domaoal RA, Domoal RA, Wang L, Anderson KS, Jorgensen WL. FEP-guided selection of bicyclic heterocycles in lead optimization for non-nucleoside inhibitors of HIV-1 reverse transcriptase. Journal of the American Chemical Society. 128: 15372-3. PMID 17131993 DOI: 10.1021/ja066472g  1
2006 Thomas LL, Christakis TJ, Jorgensen WL. Conformation of alkanes in the gas phase and pure liquids. The Journal of Physical Chemistry. B. 110: 21198-204. PMID 17048945 DOI: 10.1021/jp064811m  1
2006 Tirado-Rives J, Jorgensen WL. Contribution of conformer focusing to the uncertainty in predicting free energies for protein-ligand binding. Journal of Medicinal Chemistry. 49: 5880-4. PMID 17004703 DOI: 10.1021/jm060763i  0.88
2006 Thakur VV, Kim JT, Hamilton AD, Bailey CM, Domaoal RA, Wang L, Anderson KS, Jorgensen WL. Optimization of pyrimidinyl- and triazinyl-amines as non-nucleoside inhibitors of HIV-1 reverse transcriptase. Bioorganic & Medicinal Chemistry Letters. 16: 5664-7. PMID 16931015 DOI: 10.1016/j.bmcl.2006.08.037  1
2006 Acevedo O, Jorgensen WL. Medium effects on the decarboxylation of a biotin model in pure and mixed solvents from QM/MM simulations. The Journal of Organic Chemistry. 71: 4896-902. PMID 16776519 DOI: 10.1021/jo060533b  1
2006 Smith MB, Smith RH, Jorgensen WL. Assault on resistance: the use of computational chemistry in the development of anti-HIV drugs. Current Pharmaceutical Design. 12: 1843-56. PMID 16724951  0.44
2006 Acevedo O, Jorgensen WL. Cope elimination: elucidation of solvent effects from QM/MM simulations. Journal of the American Chemical Society. 128: 6141-6. PMID 16669683 DOI: 10.1021/ja057523x  1
2006 Ruiz-Caro J, Basavapathruni A, Kim JT, Bailey CM, Wang L, Anderson KS, Hamilton AD, Jorgensen WL. Optimization of diarylamines as non-nucleoside inhibitors of HIV-1 reverse transcriptase. Bioorganic & Medicinal Chemistry Letters. 16: 668-71. PMID 16298131 DOI: 10.1016/j.bmcl.2005.10.037  1
2006 Jorgensen WL, Ruiz-Caro J, Tirado-Rives J, Basavapathruni A, Anderson KS, Hamilton AD. Computer-aided design of non-nucleoside inhibitors of HIV-1 reverse transcriptase. Bioorganic & Medicinal Chemistry Letters. 16: 663-7. PMID 16263277 DOI: 10.1016/j.bmcl.2005.10.038  0.88
2006 Acevedo O, Jorgensen WL. Chapter 14 Solvent Effects on Organic Reactions from QM/MM Simulations Annual Reports in Computational Chemistry. 2: 263-278. DOI: 10.1016/S1574-1400(06)02014-7  1
2005 Guimarães CR, Udier-Blagović M, Tubert-Brohman I, Jorgensen WL. Effects of Arg90 Neutralization on the Enzyme-Catalyzed Rearrangement of Chorismate to Prephenate. Journal of Chemical Theory and Computation. 1: 617-25. PMID 26641683 DOI: 10.1021/ct0500803  1
2005 Tubert-Brohman I, Guimarães CR, Jorgensen WL. Extension of the PDDG/PM3 Semiempirical Molecular Orbital Method to Sulfur, Silicon, and Phosphorus. Journal of Chemical Theory and Computation. 1: 817-823. PMID 19011692 DOI: 10.1021/ct0500287  1
2005 Guimarães CR, Boger DL, Jorgensen WL. Elucidation of fatty acid amide hydrolase inhibition by potent alpha-ketoheterocycle derivatives from Monte Carlo simulations. Journal of the American Chemical Society. 127: 17377-84. PMID 16332087 DOI: 10.1021/ja055438j  1
2005 Jorgensen WL, Tirado-Rives J. Molecular modeling of organic and biomolecular systems using BOSS and MCPRO. Journal of Computational Chemistry. 26: 1689-700. PMID 16200637 DOI: 10.1002/jcc.20297  0.88
2005 Acevedo O, Jorgensen WL. Influence of inter- and intramolecular hydrogen bonding on kemp decarboxylations from QM/MM simulations. Journal of the American Chemical Society. 127: 8829-34. PMID 15954791 DOI: 10.1021/ja051793y  1
2005 Jorgensen WL, Tirado-Rives J. Potential energy functions for atomic-level simulations of water and organic and biomolecular systems. Proceedings of the National Academy of Sciences of the United States of America. 102: 6665-70. PMID 15870211 DOI: 10.1073/pnas.0408037102  0.88
2005 Boger DL, Miyauchi H, Du W, Hardouin C, Fecik RA, Cheng H, Hwang I, Hedrick MP, Leung D, Acevedo O, Guimarães CR, Jorgensen WL, Cravatt BF. Discovery of a potent, selective, and efficacious class of reversible alpha-ketoheterocycle inhibitors of fatty acid amide hydrolase effective as analgesics. Journal of Medicinal Chemistry. 48: 1849-56. PMID 15771430 DOI: 10.1021/jm049614v  1
2005 Kritzer JA, Tirado-Rives J, Hart SA, Lear JD, Jorgensen WL, Schepartz A. Relationship between side chain structure and 14-helix stability of beta3-peptides in water. Journal of the American Chemical Society. 127: 167-78. PMID 15631466 DOI: 10.1021/ja0459375  1
2004 Acevedo O, Jorgensen WL. Solvent effects and mechanism for a nucleophilic aromatic substitution from QM/MM simulations. Organic Letters. 6: 2881-4. PMID 15330638 DOI: 10.1021/ol049121k  1
2004 Lee PS, Du W, Boger DL, Jorgensen WL. Energetic preferences for alpha,beta versus beta,gamma unsaturation. The Journal of Organic Chemistry. 69: 5448-53. PMID 15287795 DOI: 10.1021/jo049363y  1
2004 Vayner G, Houk KN, Jorgensen WL, Brauman JI. Steric retardation of SN2 reactions in the gas phase and solution. Journal of the American Chemical Society. 126: 9054-8. PMID 15264838 DOI: 10.1021/ja049070m  1
2004 Udier-Blagovi? M, Morales De Tirado P, Pearlman SA, Jorgensen WL. Accuracy of free energies of hydration using CM1 and CM3 atomic charges. Journal of Computational Chemistry. 25: 1322-32. PMID 15185325 DOI: 10.1002/jcc.20059  1
2004 Udier-Blagović M, Tirado-Rives J, Jorgensen WL. Structural and energetic analyses of the effects of the K103N mutation of HIV-1 reverse transcriptase on efavirenz analogues. Journal of Medicinal Chemistry. 47: 2389-92. PMID 15084137 DOI: 10.1021/jm0303507  0.88
2004 Ulmschneider JP, Jorgensen WL. Polypeptide folding using Monte Carlo sampling, concerted rotation, and continuum solvation. Journal of the American Chemical Society. 126: 1849-57. PMID 14871118 DOI: 10.1021/ja0378862  1
2004 Tubert-Brohman I, Guimarães CR, Repasky MP, Jorgensen WL. Extension of the PDDG/PM3 and PDDG/MNDO semiempirical molecular orbital methods to the halogens. Journal of Computational Chemistry. 25: 138-50. PMID 14635001 DOI: 10.1002/jcc.10356  1
2004 Jorgensen WL, Ulmschneider JP, Tirado-Rives J. Free energies of hydration from a generalized born model and an all-atom force field Journal of Physical Chemistry B. 108: 16264-16270. DOI: 10.1021/jp0484579  1
2004 Ulmschneider JP, Jorgensen WL. Monte Carlo backbone sampling for nucleic acids using concerted rotations including variable bond angles Journal of Physical Chemistry B. 108: 16883-16892. DOI: 10.1021/jp047796z  1
2003 Smith MB, Ruby S, Horouzhenko S, Buckingham B, Richardson J, Puleri I, Potts E, Jorgensen WL, Arnold E, Zhang W, Hughes SH, Michejda CJ, Smith RH. HIV-1 reverse transcriptase variants: molecular modeling of Y181C, V106A, L100I, and K103N mutations with nonnucleoside inhibitors using Monte Carlo simulations in combination with a linear response method. Drug Design and Discovery. 18: 151-63. PMID 15553926  0.44
2003 Ostrovsky D, Udier-Blagović M, Jorgensen WL. Analyses of activity for factor Xa inhibitors based on Monte Carlo simulations. Journal of Medicinal Chemistry. 46: 5691-9. PMID 14667222 DOI: 10.1021/jm030288d  0.76
2003 Udier-Blagović M, Watkins EK, Tirado-Rives J, Jorgensen WL. Activity predictions for efavirenz analogues with the K103N mutant of HIV reverse transcriptase. Bioorganic & Medicinal Chemistry Letters. 13: 3337-40. PMID 12951121  0.88
2003 Udier-Blagović M, Tirado-Rives J, Jorgensen WL. Validation of a model for the complex of HIV-1 reverse transcriptase with nonnucleoside inhibitor TMC125. Journal of the American Chemical Society. 125: 6016-7. PMID 12785806 DOI: 10.1021/ja034308c  0.88
2003 Guimarães CR, Repasky MP, Chandrasekhar J, Tirado-Rives J, Jorgensen WL. Contributions of conformational compression and preferential transition state stabilization to the rate enhancement by chorismate mutase. Journal of the American Chemical Society. 125: 6892-9. PMID 12783541 DOI: 10.1021/ja021424r  0.92
2003 Repasky MP, Guimarães CR, Chandrasekhar J, Tirado-Rives J, Jorgensen WL. Investigation of solvent effects for the Claisen rearrangement of chorismate to prephenate: mechanistic interpretation via near attack conformations. Journal of the American Chemical Society. 125: 6663-72. PMID 12769575 DOI: 10.1021/ja021423z  0.92
2003 Kroeger Smith MB, Hose BM, Hawkins A, Lipchock J, Farnsworth DW, Rizzo RC, Tirado-Rives J, Arnold E, Zhang W, Hughes SH, Jorgensen WL, Michejda CJ, Smith RH. Molecular modeling calculations of HIV-1 reverse transcriptase nonnucleoside inhibitors: correlation of binding energy with biological activity for novel 2-aryl-substituted benzimidazole analogues. Journal of Medicinal Chemistry. 46: 1940-7. PMID 12723956 DOI: 10.1021/jm020271f  0.88
2003 Ulmschneider JP, Jorgensen WL. Monte Carlo backbone sampling for polypeptides with variable bond angles and dihedral angles using concerted rotations and a Gaussian bias Journal of Chemical Physics. 118: 4261-4271. DOI: 10.1063/1.1542611  1
2002 Repasky MP, Chandrasekhar J, Jorgensen WL. PDDG/PM3 and PDDG/MNDO: improved semiempirical methods. Journal of Computational Chemistry. 23: 1601-22. PMID 12395428 DOI: 10.1002/jcc.10162  0.92
2002 Rizzo RC, Udier-Blagović M, Wang DP, Watkins EK, Kroeger Smith MB, Smith RH, Tirado-Rives J, Jorgensen WL. Prediction of activity for nonnucleoside inhibitors with HIV-1 reverse transcriptase based on Monte Carlo simulations. Journal of Medicinal Chemistry. 45: 2970-87. PMID 12086483 DOI: 10.1021/jm010580q  0.88
2002 Jorgensen WL, Duffy EM. Prediction of drug solubility from structure. Advanced Drug Delivery Reviews. 54: 355-66. PMID 11922952 DOI: 10.1016/S0169-409X(02)00008-X  1
2002 Repasky MP, Chandrasekhar J, Jorgensen WL. Improved semiempirical heats of formation through the use of bond and group equivalents. Journal of Computational Chemistry. 23: 498-510. PMID 11908087 DOI: 10.1002/jcc.10023  0.92
2002 Wesolowski SS, Brinkmann NR, Valeev EF, Schaefer HF, Repasky MP, Jorgensen WL. Three-versus four-coordinate phosphorus in the gas phase and in solution: Treacherous relative energies for phosphine oxide and phosphinous acid Journal of Chemical Physics. 116: 112-122. DOI: 10.1063/1.1418440  1
2001 Price DJ, Jorgensen WL. Improved convergence of binding affinities with free energy perturbation: application to nonpeptide ligands with pp60src SH2 domain. Journal of Computer-Aided Molecular Design. 15: 681-95. PMID 11718474  0.96
2001 Wang DP, Rizzo RC, Tirado-Rives J, Jorgensen WL. Antiviral drug design: computational analyses of the effects of the L100I mutation for HIV-RT on the binding of NNRTIs. Bioorganic & Medicinal Chemistry Letters. 11: 2799-802. PMID 11597403  0.88
2001 Price ML, Jorgensen WL. Rationale for the observed COX-2/COX-1 selectivity of celecoxib from Monte Carlo simulations. Bioorganic & Medicinal Chemistry Letters. 11: 1541-4. PMID 11412976  1
2001 Pierce AC, Jorgensen WL. Estimation of binding affinities for selective thrombin inhibitors via Monte Carlo simulations. Journal of Medicinal Chemistry. 44: 1043-50. PMID 11297451 DOI: 10.1021/jm000405u  0.72
2001 Rizzo RC, Tirado-Rives J, Jorgensen WL. Estimation of binding affinities for HEPT and nevirapine analogues with HIV-1 reverse transcriptase via Monte Carlo simulations. Journal of Medicinal Chemistry. 44: 145-54. PMID 11170624 DOI: 10.1021/jm000255n  0.88
2001 Kaminski GA, Friesner RA, Tirado-Rives J, Jorgensen WL. Evaluation and reparametrization of the OPLS-AA force field for proteins via comparison with accurate quantum chemical calculations on peptides Journal of Physical Chemistry B. 105: 6474-6487. DOI: 10.1021/jp003919d  1
2001 Price MLP, Ostrovsky D, Jorgensen WL. Gas-phase and liquid-state properties of esters, nitriles, and nitro compounds with the OPLS-AA force field Journal of Computational Chemistry. 22: 1340-1352. DOI: 10.1002/jcc.1092  0.76
2000 Price DJ, Jorgensen WL. Computational binding studies of human pp60c-src SH2 domain with a series of nonpeptide, phosphophenyl-containing ligands. Bioorganic & Medicinal Chemistry Letters. 10: 2067-70. PMID 10999472  0.96
2000 Smith MB, Lamb ML, Tirado-Rives J, Jorgensen WL, Michejda CJ, Ruby SK, Smith RH. Monte Carlo calculations on HIV-1 reverse transcriptase complexed with the non-nucleoside inhibitor 8-Cl TIBO: contribution of the L100I and Y181C variants to protein stability and biological activity. Protein Engineering. 13: 413-21. PMID 10877852  1
2000 Jorgensen WL, Duffy EM. Prediction of drug solubility from Monte Carlo simulations. Bioorganic & Medicinal Chemistry Letters. 10: 1155-8. PMID 10866370 DOI: 10.1016/S0960-894X(00)00172-4  1
2000 Carlson HA, Masukawa KM, Rubins K, Bushman FD, Jorgensen WL, Lins RD, Briggs JM, McCammon JA. Developing a dynamic pharmacophore model for HIV-1 integrase. Journal of Medicinal Chemistry. 43: 2100-14. PMID 10841789 DOI: 10.1021/jm990322h  1
2000 Wiberg KB, Clifford S, Jorgensen WL, Frisch MJ. Origin of the inversion of the acidity order for haloacetic acids on going from the gas phase to solution Journal of Physical Chemistry A. 104: 7625-7628. DOI: 10.1021/jp000944a  1
2000 Duffy EM, Jorgensen WL. Prediction of properties from simulations: Free energies of solvation in hexadecane, octanol, and water Journal of the American Chemical Society. 122: 2878-2888. DOI: 10.1021/ja993663t  1
2000 Rizzo RC, Wang DP, Tirado-Rives J, Jorgensen WL. Validation of a model for the complex of HIV-1 reverse transcriptase with sustiva through computation of resistance profiles [18] Journal of the American Chemical Society. 122: 12898-12900. DOI: 10.1021/ja003113r  0.88
1999 Lamb ML, Tirado-Rives J, Jorgensen WL. Estimation of the binding affinities of FKBP12 inhibitors using a linear response method. Bioorganic & Medicinal Chemistry. 7: 851-60. PMID 10400338 DOI: 10.1016/S0968-0896(99)00015-2  1
1999 Rizzo RC, Jorgensen WL. OPLS all-atom model for amines: Resolution of the amine hydration problem Journal of the American Chemical Society. 121: 4827-4836. DOI: 10.1021/ja984106u  0.88
1998 Smith RH, Jorgensen WL, Tirado-Rives J, Lamb ML, Janssen PA, Michejda CJ, Kroeger Smith MB. Prediction of binding affinities for TIBO inhibitors of HIV-1 reverse transcriptase using Monte Carlo simulations in a linear response method. Journal of Medicinal Chemistry. 41: 5272-86. PMID 9857095 DOI: 10.1021/jm9804174  1
1998 Lamb ML, Jorgensen WL. Investigations of neurotrophic inhibitors of FK506 binding protein via Monte Carlo simulations. Journal of Medicinal Chemistry. 41: 3928-39. PMID 9767630 DOI: 10.1021/jm980062o  1
1998 Price DJ, Roberts JD, Jorgensen WL. Conformational complexity of succinic acid and its monoanion in the gas phase and in solution: Ab initio calculations and Monte Carlo simulations Journal of the American Chemical Society. 120: 9672-9679. DOI: 10.1021/ja9812397  1
1998 McDonald NA, Duffy EM, Jorgensen WL. Monte Carlo investigations of selective anion complexation by a bis(phenylurea) p-tert-butylcalix[4]arene Journal of the American Chemical Society. 120: 5104-5111. DOI: 10.1021/ja980140x  1
1997 Lamb ML, Jorgensen WL. Computational approaches to molecular recognition. Current Opinion in Chemical Biology. 1: 449-57. PMID 9667895  1
1997 Tirado-Rives J, Orozco M, Jorgensen WL. Molecular dynamics simulations of the unfolding of barnase in water and 8 M aqueous urea. Biochemistry. 36: 7313-29. PMID 9200680 DOI: 10.1021/bi970096i  0.88
1997 Nakamura K, Sheu C, Keating AE, Houk KN, Sherman JC, Chapman RG, Jorgensen WL. Self-assembling ternary complex stabilities and template ratios in carceplex formation Journal of the American Chemical Society. 119: 4321-4322. DOI: 10.1021/ja9623065  1
1996 Tirado-Rives J, Jorgensen WL. Viability of molecular modeling with pentium-based PCs. Journal of Computational Chemistry. 17: 1385-6. PMID 25400157 DOI: 10.1002/(SICI)1096-987X(199608)17:11<1385::AID-JCC11>3.0.CO;2-M  0.88
1996 Jorgensen WL, Maxwell DS, Tirado-Rives, J. Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids Journal of the American Chemical Society. 118: 11225-11236. DOI: 10.1021/ja9621760  0.76
1996 Carlson HA, Jorgensen WL. Monte Carlo investigations of solvent effects on the chorismate to prephenate rearrangement Journal of the American Chemical Society. 118: 8475-8484. DOI: 10.1021/ja961500o  1
1995 Carlson HA, Jorgensen WL. Investigations into the stereochemistry of cyclophane-steroid complexes via Monte Carlo simulations Tetrahedron. 51: 449-472. DOI: 10.1016/0040-4020(94)00908-D  1
1995 Maxwell DS, Tirado-Rives J, Jorgensen WL. A comprehensive study of the rotational energy profiles of organic systems by ab initio MO theory, forming a basis for peptide torsional parameters Journal of Computational Chemistry. 16: 984-1010. DOI: 10.1002/jcc.540160807  0.88
1993 Tirado-Rives J, Jorgensen WL. Molecular dynamics simulations of the unfolding of apomyoglobin in water. Biochemistry. 32: 4175-84. PMID 8476847  0.88
1993 Orozco M, Tirado-Rives J, Jorgensen WL. Mechanism for the rotamase activity of FK506 binding protein from molecular dynamics simulations. Biochemistry. 32: 12864-74. PMID 8251509  0.88
1993 Tirado-Rives J, Maxwell DS, Jorgensen WL. Molecular dynamics and Monte Carlo simulations favor the a-helical form for alanine-based peptides in water Journal of the American Chemical Society. 115: 11590-11593. DOI: 10.1021/ja00077a066  0.88
1991 Tirado-Rives J, Jorgensen WL. Molecular dynamics simulations of the unfolding of an alpha-helical analogue of ribonuclease A S-peptide in water. Biochemistry. 30: 3864-71. PMID 2018759  0.88
1991 Pranata J, Jorgensen WL. Monte Carlo simulations yield absolute free energies of binding for guanine-cytosine and adenine-uracil base pairs in chloroform Tetrahedron. 47: 2491-2501. DOI: 10.1016/S0040-4020(01)81783-X  1
1990 Jorgensen WL, Pranata J. Importance of secondary interactions in triply hydrogen bonded complexes: Guanine-cytosine vs uracil-2,6-diaminopyridine Journal of the American Chemical Society. 112: 2008-2010. DOI: 10.1021/ja00161a061  1
1989 Jorgensen WL, Blake JF, Buckner JK. Free energy of TIP4P water and the free energies of hydration of CH4 and Cl- from statistical perturbation theory Chemical Physics. 129: 193-200. DOI: 10.1016/0301-0104(89)80004-7  1
1988 Jorgensen WL, Briggs JM. Monte carlo simulations of liquid acetonitrile with a three-site model Molecular Physics. 63: 547-558. DOI: 10.1080/00268978800100371  1
1986 Jorgensen WL, Chandrasekhar J, Buckner JK, Madura JD. Computer simulations of organic reactions in solution. Annals of the New York Academy of Sciences. 482: 198-209. PMID 3471104  1
1985 Jorgensen WL, Madura JD. Temperature and size dependence for monte carlo simulations of TIP4P water Molecular Physics. 56: 1381-1392. DOI: 10.1080/00268978500103111  1
1984 Suryawanshi SN, Swenson CJ, Jorgensen WL, Fuchs PL. Torsional effects in the baeyer-villiger oxidation Tetrahedron Letters. 25: 1859-1862. DOI: 10.1016/S0040-4039(01)90060-7  1
1976 Corey EJ, Jorgensen WL. Computer-assisted synthetic analysis. Generation of synthetic sequences involving sequential functional group interchanges Journal of the American Chemical Society. 98: 203-209. DOI: 10.1021/ja00417a031  1
1976 Corey EJ, Jorgensen WL. Computer-assisted synthetic analysis. Synthetic strategies based on appendages and the use of reconnective transforms Journal of the American Chemical Society. 98: 189-203. DOI: 10.1021/ja00417a030  1
1970 Jorgensen WL, Allen LC. Charge distribution characteristics of attractive dominant barriers Chemical Physics Letters. 7: 483-485. DOI: 10.1016/0009-2614(70)80153-1  1
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