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Edward C. Sherer, Ph.D. - Publications

Affiliations: 
2002 University of Minnesota, Twin Cities, Minneapolis, MN 
Area:
Theoretical Chemistry, Molecular Modeling, Computational Chemistry, Structure, Reactivity, and Mechanism
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31 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2020 Joyce LA, Schultz DM, Sherer EC, Neill JL, Sonstrom RE, Pate BH. Direct regioisomer analysis of crude reaction mixtures molecular rotational resonance (MRR) spectroscopy. Chemical Science. 11: 6332-6338. PMID 32953028 DOI: 10.1039/D0Sc01853H  0.328
2020 Jain AN, Cleves AE, Brueckner AC, Lesburg CA, Deng Q, Sherer EC, Reibarkh M. XGen: Real-Space Fitting of Complex Ligand Conformational Ensembles to X-Ray Electron Density Maps. Journal of Medicinal Chemistry. PMID 32877178 DOI: 10.1021/Acs.Jmedchem.0C01373  0.311
2020 Nilova A, Campeau LC, Sherer EC, Stuart DR. Analysis of Benzenoid Substitution Patterns in Small Molecule Active Pharmaceutical Ingredients. Journal of Medicinal Chemistry. PMID 32786676 DOI: 10.1021/Acs.Jmedchem.0C00915  0.3
2020 Sarver PJ, Bacauanu V, Schultz DM, DiRocco DA, Lam YH, Sherer EC, MacMillan DWC. The merger of decatungstate and copper catalysis to enable aliphatic C(sp)-H trifluoromethylation. Nature Chemistry. PMID 32203440 DOI: 10.1038/S41557-020-0436-1  0.331
2020 Ndukwe IE, Lam Y, Pandey SK, Haug BE, Bayer A, Sherer E, Blinov K, Williamson RT, Isaksson J, Reibarkh M, Liu Y, Martin GE. Unequivocal Structure Confirmation of a Breitfussin Analog by Anisotropic NMR Measurements Chemical Science. DOI: 10.1039/D0Sc03664A  0.337
2019 Jain AN, Cleves AE, Gao Q, Wang X, Liu Y, Sherer EC, Reibarkh MY. Complex macrocycle exploration: parallel, heuristic, and constraint-based conformer generation using ForceGen. Journal of Computer-Aided Molecular Design. PMID 31054028 DOI: 10.1007/S10822-019-00203-1  0.364
2017 Kong J, Joyce LA, Liu J, Jarrell TM, Culberson JC, Sherer EC. Absolute configuration assignment of (+)-fluralaner using vibrational circular dichroism. Chirality. PMID 28981965 DOI: 10.1002/Chir.22770  0.315
2017 He CQ, Simon A, Lam YH, Brunskill APJ, Yasuda N, Tan J, Hyde AM, Sherer EC, Houk KN. A Model for the Enantioselectivity of Asymmetric Intramolecular Alkylations by bis-Quaternized Cinchona Alkaloid-Derived Catalysts. The Journal of Organic Chemistry. PMID 28731701 DOI: 10.1021/Acs.Joc.7B01577  0.306
2017 McCabe Dunn JM, Reibarkh M, Sherer EC, Orr RK, Ruck RT, Simmons B, Bellomo A. The protecting-group free selective 3'-functionalization of nucleosides. Chemical Science. 8: 2804-2810. PMID 28553517 DOI: 10.1039/C6Sc05081F  0.304
2017 Ashley ER, Sherer EC, Pio B, Orr RK, Ruck RT. Ruthenium-Catalyzed Dynamic Kinetic Resolution Asymmetric Transfer Hydrogenation of β-Chromanones by an Elimination-Induced Racemization Mechanism Acs Catalysis. 7: 1446-1451. DOI: 10.1021/Acscatal.6B03191  0.345
2016 Pero JE, Rossi MA, Kelly MJ, Lehman HD, Layton ME, Garbaccio RM, O'Brien JA, Magliaro BC, Uslaner JM, Huszar SL, Fillgrove KL, Tang C, Kuo Y, Joyce LA, Sherer EC, et al. Optimization of Novel Aza-benzimidazolone mGluR2 PAMs with Respect to LLE and PK Properties and Mitigation of CYP TDI. Acs Medicinal Chemistry Letters. 7: 312-7. PMID 26985321 DOI: 10.1021/Acsmedchemlett.5B00459  0.302
2008 Sherer EC, Kirschner KN, Pickard FC, Rein C, Feldgus S, Shields GC. Efficient and accurate characterization of the Bergman cyclization for several enediynes including an expanded substructure of esperamicin A1. The Journal of Physical Chemistry. B. 112: 16917-34. PMID 19053814 DOI: 10.1021/Jp807341T  0.336
2007 Kabelác M, Valdes H, Sherer EC, Cramer CJ, Hobza P. Benchmark RI-MP2 database of nucleic acid base trimers: performance of different density functional models for prediction of structures and binding energies. Physical Chemistry Chemical Physics : Pccp. 9: 5000-8. PMID 17851596 DOI: 10.1039/B707182E  0.508
2007 Kabelác M, Sherer EC, Cramer CJ, Hobza P. DNA base trimers: empirical and quantum chemical ab initio calculations versus experiment in vacuo. Chemistry (Weinheim An Der Bergstrasse, Germany). 13: 2067-77. PMID 17146828 DOI: 10.1002/Chem.200601007  0.528
2007 Kabeláč M, Valdes H, Sherer EC, Cramer CJ, Hobza P. New MP2 database of nucleic acid base trimers: How well reproduce DFT methods structure and binding energies? Aip Conference Proceedings. 963: 1244-1247. DOI: 10.1063/1.2835974  0.395
2005 Giese TJ, Sherer EC, Cramer CJ, York DM. A Semiempirical Quantum Model for Hydrogen-Bonded Nucleic Acid Base Pairs. Journal of Chemical Theory and Computation. 1: 1275-85. PMID 26631671 DOI: 10.1021/Ct050102L  0.52
2005 Giese TJ, Sherer EC, Cramer CJ, York DM. A semiempirical quantum model for hydrogen-bonded nucleic acid base pairs Journal of Chemical Theory and Computation. 1: 1275-1285. DOI: 10.1021/ct050102l  0.404
2004 Sherer EC, Cramer CJ. Structural and dynamic variations in DNA hexamers containing T-T and F-F single and tandem internal mispairs Theoretical Chemistry Accounts. 111: 311-327. DOI: 10.1007/S00214-003-0534-3  0.415
2003 Sherer EC, York DM, Cramer CJ. Fast approximate methods for calculating nucleic acid base pair interaction energies. Journal of Computational Chemistry. 24: 57-67. PMID 12483675 DOI: 10.1002/Jcc.10150  0.495
2003 Sherer EC, Cramer CJ. Quantum chemical characterization of methane metathesis in L2MCH3 (L = H, Cl, Cp, Cp*; M = Sc, Y, Lu) Organometallics. 22: 1682-1689. DOI: 10.1021/Om0209632  0.476
2002 Sherer EC, Kinsinger CR, Kormos BL, Thompson JD, Cramer CJ. Electronic structure and bonding in hexacoordinate silyl-palladium complexes. Angewandte Chemie (International Ed. in English). 41: 1953-6. PMID 19750644 DOI: 10.1002/1521-3773(20020603)41:11<1953::Aid-Anie1953>3.0.Co;2-H  0.701
2002 Sherer EC, Cramer CJ. Internal loop-helix coupling in the dynamics of the RNA duplex (GC*C*AGUUCGCUGGC)2 Journal of Physical Chemistry B. 106: 5075-5085. DOI: 10.1021/Jp014494D  0.478
2002 Sherer EC, Kinsinger CR, Kormos BL, Thompson JD, Cramer CJ. Electronic Structure and Bonding in Hexacoordinate Silyl–Palladium Complexes Support from the National Science Foundation (CHE-9876792) is gratefully acknowledged. Angewandte Chemie. 114: 2033. DOI: 10.1002/1521-3757(20020603)114:11<2033::Aid-Ange2033>3.0.Co;2-5  0.698
2001 Cramer CJ, Kormos BL, Seierstad M, Sherer EC, Winget P. Biradical and zwitterionic cyclizations of oxy-substituted enyne-allenes. Organic Letters. 3: 1881-4. PMID 11405735 DOI: 10.1021/Ol015935E  0.695
2001 Sherer EC, Bono SJ, Shields GC. Further quantum mechanical evidence that difluorotoluene does not hydrogen bond Journal of Physical Chemistry B. 105: 8445-8451. DOI: 10.1021/Jp010197X  0.345
2001 Sherer EC, Cramer CJ. Quantum chemical characterization of the cytosine: 2-aminopurine base pair Journal of Computational Chemistry. 22: 1167-1179. DOI: 10.1002/Jcc.1075  0.477
2000 Hannah DR, Sherer EC, Davies RV, Titman RB, Laughton CA, Stevens MF. Structural studies on bioactive compounds. Part 29: palladium catalysed arylations and alkynylations of sterically hindered immunomodulatory 2-amino-5-halo-4,6-(disubstituted)pyrimidines. Bioorganic & Medicinal Chemistry. 8: 739-50. PMID 10819163 DOI: 10.1016/S0968-0896(00)00017-1  0.357
1999 Cubero E, Sherer EC, Luque FJ, Orozco M, Laughton CA. Observation of spontaneous base pair breathing events in the molecular dynamics simulation of a difluorotoluene-containing DNA oligonucleotide [5] Journal of the American Chemical Society. 121: 8653-8654. DOI: 10.1021/Ja991067T  0.305
1996 Kirschner KN, Sherer EC, Shields GC. Use of the supermolecule approach to model the syn and anti conformations of solvated cyclic 3′,5′-adenosine monophosphate Journal of Physical Chemistry. 100: 3293-3298. DOI: 10.1021/Jp952658I  0.338
1995 Turner GM, Sherer EC, Shields GC. A computationally efficient procedure for modeling the first step in the alkaline hydrolysis of esters International Journal of Quantum Chemistry. 56: 103-112. DOI: 10.1002/Qua.560560711  0.31
1995 Sherer EC, Turner GM, Shields GC. Investigation of the potential energy surface for the first step in the alkaline hydrolysis of methyl acetate International Journal of Quantum Chemistry. 56: 83-93. DOI: 10.1002/Qua.560560709  0.308
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