Year |
Citation |
Score |
2020 |
Thakur A, Somai S, Yue K, Ippolito N, Pagan D, Xiong J, Ellis HR, Acevedo O. Substrate-Dependent Mobile Loop Conformational Changes in Alkanesulfonate Monooxygenase from Accelerated Molecular Dynamics. Biochemistry. PMID 32881481 DOI: 10.1021/Acs.Biochem.0C00633 |
0.39 |
|
2020 |
Velez C, Doherty B, Acevedo O. Accurate Diels-Alder Energies and Selectivity in Ionic Liquids Using the OPLS-VSIL Force Field. International Journal of Molecular Sciences. 21. PMID 32054023 DOI: 10.3390/Ijms21041190 |
0.507 |
|
2019 |
Thakur A, Hevel JM, Acevedo O. Examining Product Specificity in Protein Arginine Methyltransferase 7 (PRMT7) using QM/MM Simulations. Journal of Chemical Information and Modeling. PMID 31033288 DOI: 10.1021/Acs.Jcim.9B00137 |
0.391 |
|
2018 |
Doherty B, Acevedo O. OPLS Force Field for Choline Chloride-Based Deep Eutectic Solvents. The Journal of Physical Chemistry. B. PMID 30125108 DOI: 10.1021/Acs.Jpcb.8B06647 |
0.428 |
|
2018 |
Nath C, Badavath VN, Thakur A, Ucar G, Acevedo O, Mohd Siddique MU, Jayaprakash V. Curcumin-based pyrazoline analogues as selective inhibitors of human monoamine oxidase A. Medchemcomm. 9: 1164-1171. PMID 30109004 DOI: 10.1039/C8Md00196K |
0.342 |
|
2018 |
Doherty B, Zhong X, Acevedo O. A Virtual Site OPLS Force Field for Imidazolium-Based Ionic Liquids. The Journal of Physical Chemistry. B. PMID 29473749 DOI: 10.1021/Acs.Jpcb.7B11996 |
0.428 |
|
2018 |
Caceres T, Thakur A, Price OM, Ippolito N, Li J, Qu J, Acevedo O, Hevel JM. Phe 71 in type III Trypanosomal protein arginine methyltransferase 7 (TbPRMT7) restricts the enzyme to monomethylation. Biochemistry. PMID 29378138 DOI: 10.1021/Acs.Biochem.7B01265 |
0.349 |
|
2016 |
Allen CR, Ghebreab R, Doherty B, Li B, Acevedo O. Examining Ionic Liquid Effects on Mononuclear Rearrangement of Heterocycles using QM/MM Simulations. The Journal of Physical Chemistry. B. PMID 27690447 DOI: 10.1021/Acs.Jpcb.6B07205 |
0.515 |
|
2016 |
Gathiaka S, Boykin B, Cáceres T, Hevel JM, Acevedo O. Understanding protein arginine methyltransferase 1 (PRMT1) product specificity from molecular dynamics. Bioorganic & Medicinal Chemistry. PMID 27545444 DOI: 10.1016/J.Bmc.2016.08.009 |
0.321 |
|
2015 |
McCann BW, McFarland S, Acevedo O. Benchmarking Continuum Solvent Models for Keto-Enol Tautomerizations. The Journal of Physical Chemistry. A. 119: 8724-33. PMID 26202336 DOI: 10.1021/Acs.Jpca.5B04116 |
0.41 |
|
2015 |
Allen C, McCann BW, Acevedo O. Ionic liquid effects on nucleophilic aromatic substitution reactions from QM/MM simulations. The Journal of Physical Chemistry. B. 119: 743-52. PMID 25011571 DOI: 10.1021/Jp504967R |
0.49 |
|
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 |
0.607 |
|
2014 |
Acevedo O. Simulating chemical reactions in ionic liquids using QM/MM methodology. The Journal of Physical Chemistry. A. 118: 11653-66. PMID 25329366 DOI: 10.1021/Jp507967Z |
0.485 |
|
2014 |
Armacost K, Musila J, Gathiaka S, Ellis HR, Acevedo O. Exploring the catalytic mechanism of alkanesulfonate monooxygenase using molecular dynamics. Biochemistry. 53: 3308-17. PMID 24798142 DOI: 10.1021/Bi5002085 |
0.411 |
|
2014 |
Gui S, Gathiaka S, Li J, Qu J, Acevedo O, Hevel JM. A remodeled protein arginine methyltransferase 1 (PRMT1) generates symmetric dimethylarginine. The Journal of Biological Chemistry. 289: 9320-7. PMID 24478314 DOI: 10.1074/Jbc.M113.535278 |
0.34 |
|
2014 |
Armacost K, Acevedo O. Exploring the aldol reaction using catalytic antibodies and "on water" organocatalysts from QM/MM calculations. Journal of the American Chemical Society. 136: 147-56. PMID 24344918 DOI: 10.1021/Ja405614P |
0.43 |
|
2013 |
McCann BW, Acevedo O. Pairwise Alternatives to Ewald Summation for Calculating Long-Range Electrostatics in Ionic Liquids. Journal of Chemical Theory and Computation. 9: 944-50. PMID 26588737 DOI: 10.1021/Ct300961E |
0.388 |
|
2013 |
Allen C, Sambasivarao SV, Acevedo O. An ionic liquid dependent mechanism for base catalyzed β-elimination reactions from QM/MM simulations. Journal of the American Chemical Society. 135: 1065-72. PMID 23273322 DOI: 10.1021/Ja3098614 |
0.766 |
|
2012 |
McCann BW, Song H, Kocer HB, Cerkez I, Acevedo O, Worley SD. Inter- and intramolecular mechanisms for chlorine rearrangements in trimethyl-substituted N-chlorohydantoins. The Journal of Physical Chemistry. A. 116: 7245-52. PMID 22671993 DOI: 10.1021/Jp304610K |
0.424 |
|
2012 |
Acevedo O, Ambrose Z, Flaherty PT, Aamer H, Jain P, Sambasivarao SV. Identification of HIV inhibitors guided by free energy perturbation calculations. Current Pharmaceutical Design. 18: 1199-216. PMID 22316150 DOI: 10.2174/138920012799362828 |
0.712 |
|
2012 |
Barr WJ, Yi T, Aga D, Acevedo O, Harper WF. Using electronic theory to identify metabolites present in 17α-ethinylestradiol biotransformation pathways. Environmental Science & Technology. 46: 760-8. PMID 22129464 DOI: 10.1021/Es201774R |
0.334 |
|
2011 |
Vilseck JZ, Sambasivarao SV, Acevedo O. Optimal scaling factors for CM1 and CM3 atomic charges in RM1-based aqueous simulations. Journal of Computational Chemistry. 32: 2836-42. PMID 21732390 DOI: 10.1002/Jcc.21863 |
0.748 |
|
2011 |
Sambasivarao SV, Acevedo O. Computational insight into small molecule inhibition of cyclophilins. Journal of Chemical Information and Modeling. 51: 475-82. PMID 21194235 DOI: 10.1021/Ci1004114 |
0.731 |
|
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 |
0.608 |
|
2010 |
Acevedo O, Armacost K. Claisen rearrangements: insight into solvent effects and "on water" reactivity from QM/MM simulations. Journal of the American Chemical Society. 132: 1966-75. PMID 20088521 DOI: 10.1021/Ja908680C |
0.465 |
|
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 |
0.629 |
|
2010 |
Kocer HB, Worley SD, Broughton RM, Acevedo O, Huang TS. Effect of phenyl derivatization on the stabilities of antimicrobial N -chlorohydantoin derivatives Industrial and Engineering Chemistry Research. 49: 11188-11194. DOI: 10.1021/Ie101258S |
0.306 |
|
2010 |
Vilseck JZ, Acevedo O. Computing free-energy profiles using multidimensional potentials of mean force and polynomial quadrature methods Annual Reports in Computational Chemistry. 6: 37-49. DOI: 10.1016/S1574-1400(10)06003-2 |
0.484 |
|
2009 |
Sambasivarao SV, Acevedo O. Development of OPLS-AA Force Field Parameters for 68 Unique Ionic Liquids. Journal of Chemical Theory and Computation. 5: 1038-50. PMID 26609613 DOI: 10.1021/Ct900009A |
0.756 |
|
2009 |
Acevedo O. Role of water in the multifaceted catalytic antibody 4B2 for allylic isomerization and Kemp elimination reactions. The Journal of Physical Chemistry. B. 113: 15372-81. PMID 19860435 DOI: 10.1021/Jp9069114 |
0.402 |
|
2009 |
Acevedo O. Determination of local effects for chloroaluminate ionic liquids on Diels-Alder reactions. Journal of Molecular Graphics & Modelling. 28: 95-101. PMID 19419891 DOI: 10.1016/J.Jmgm.2009.04.003 |
0.489 |
|
2009 |
Sheppard AN, Acevedo O. Multidimensional exploration of valley-ridge inflection points on potential-energy surfaces. Journal of the American Chemical Society. 131: 2530-40. PMID 19193015 DOI: 10.1021/Ja803879K |
0.438 |
|
2008 |
Acevedo O, Squillacote ME. A new solvent-dependent mechanism for a triazolinedione ene reaction. The Journal of Organic Chemistry. 73: 912-22. PMID 18161986 DOI: 10.1021/Jo7022153 |
0.518 |
|
2007 |
Akdag A, Worley SD, Acevedo O, McKee ML. Mechanism of 5,5-Dimethylhydantoin Chlorination: Monochlorination through a Dichloro Intermediate. Journal of Chemical Theory and Computation. 3: 2282-9. PMID 26636219 DOI: 10.1021/Ct7001804 |
0.416 |
|
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 |
0.605 |
|
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 |
0.655 |
|
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 |
0.741 |
|
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 |
0.455 |
|
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 |
0.696 |
|
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 |
0.458 |
|
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 |
0.756 |
|
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 |
0.583 |
|
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 |
0.621 |
|
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 |
0.61 |
|
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 |
0.628 |
|
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 |
0.443 |
|
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 |
0.602 |
|
2004 |
DeChancie J, Acevedo O, Evanseck JD. Density functional theory determination of an axial gateway to explain the rate and endo selectivity enhancement of Diels-Alder reactions by bis(oxazoline)-Cu(II). Journal of the American Chemical Society. 126: 6043-7. PMID 15137769 DOI: 10.1021/Ja037702J |
0.64 |
|
2004 |
Loccisano AE, Acevedo O, DeChancie J, Schulze BG, Evanseck JD. Enhanced sampling by multiple molecular dynamics trajectories: carbonmonoxy myoglobin 10 micros A0-->A(1-3) transition from ten 400 picosecond simulations. Journal of Molecular Graphics & Modelling. 22: 369-76. PMID 15099833 DOI: 10.1016/J.Jmgm.2003.12.004 |
0.627 |
|
2004 |
Acevedo O, Evanseck JD. Transition States and Transition Structures Cheminform. 35. DOI: 10.1002/chin.200427286 |
0.549 |
|
2003 |
Acevedo O, Evanseck JD. The effect of solvent on a Lewis acid catalyzed Diels-Alder reaction, using computed and experimental kinetic isotope effects. Organic Letters. 5: 649-52. PMID 12605481 DOI: 10.1021/Ol027408G |
0.68 |
|
2003 |
Acevedo O, Evanseck JD. Transition structure models of organic reactions in chloroaluminate ionic liquids cyclopentadiene and methyl acrylate diels-alder reaction in acidic and basic melts of 1-ethyl-3-methylimidazolium chloride with aluminum(III) chloride Acs Symposium Series. 856: 174-190. |
0.665 |
|
2002 |
Dick TJ, Acevedo O, Dalal P, Madura JD, Evanseck JD, Mathews JP. Molecular Basis for Carbon Dioxide Sequestration in Coal Acs Division of Fuel Chemistry, Preprints. 47: 14-16. |
0.668 |
|
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