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William L. Jorgensen
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2020 – today
- 2023
- [j34]Mohammad Mehdi Ghahremanpour
, Anastasia Saar
Computation of Absolute Binding Free Energies for Noncovalent Inhibitors with SARS-CoV-2 Main Protease. J. Chem. Inf. Model. 63(16): 5309-5318 (2023) - [j33]Anastasia Saar
Assessing Metadynamics and Docking for Absolute Binding Free Energy Calculations Using Severe Acute Respiratory Syndrome Coronavirus 2 Main Protease Inhibitors. J. Chem. Inf. Model. 63(22): 7210-7218 (2023) - [j32]Mohammad Mehdi Ghahremanpour
Ensemble Geometric Deep Learning of Aqueous Solubility. J. Chem. Inf. Model. 63(23): 7338-7349 (2023) - 2020
- [j31]Kara J. Cutrona, Ana S. Newton, Stefan G. Krimmer
Metadynamics as a Postprocessing Method for Virtual Screening with Application to the Pseudokinase Domain of JAK2. J. Chem. Inf. Model. 60(9): 4403-4415 (2020)
2010 – 2019
- 2017
- [j30]Leela S. Dodda
LigParGen web server: an automatic OPLS-AA parameter generator for organic ligands. Nucleic Acids Res. 45(Webserver-Issue): W331-W336 (2017) - 2015
- [j29]Jonah Z. Vilseck, Jakub Kostal
Application of a BOSS - Gaussian interface for QM/MM simulations of Henry and methyl transfer reactions. J. Comput. Chem. 36(27): 2064-2074 (2015) - 2013
- [j28]Michelle Lynn Hall, William L. Jorgensen, Lewis Whitehead
Automated Ligand- and Structure-Based Protocol for in Silico Prediction of Human Serum Albumin Binding. J. Chem. Inf. Model. 53(4): 907-922 (2013) - [j27]Markus K. Dahlgren, Patric Schyman, Julian Tirado-Rives, William L. Jorgensen:
Characterization of Biaryl Torsional Energetics and its Treatment in OPLS All-Atom Force Fields. J. Chem. Inf. Model. 53(5): 1191-1199 (2013) - 2011
- [j26]William L. Jorgensen:
Letter from the Editor - January 2011. J. Chem. Inf. Model. 51(2): 195 (2011)
2000 – 2009
- 2009
- [j25]Sara E. Nichols, Robert A. Domaoal, Vinay V. Thakur, Julian Tirado-Rives, Karen S. Anderson, William L. Jorgensen:
Discovery of Wild-Type and Y181C Mutant Non-nucleoside HIV-1 Reverse Transcriptase Inhibitors Using Virtual Screening with Multiple Protein Structures. J. Chem. Inf. Model. 49(5): 1272-1279 (2009) - 2007
- [j24]Gabriela Barreiro, Cristiano Ruch Werneck Guimarães
Search for Non-Nucleoside Inhibitors of HIV-1 Reverse Transcriptase Using Chemical Similarity, Molecular Docking, and MM-GB/SA Scoring. J. Chem. Inf. Model. 47(6): 2416-2428 (2007) - 2006
- [j23]William L. Jorgensen:
QSAR/QSPR and Proprietary Data. J. Chem. Inf. Model. 46(3): 937 (2006) - 2005
- [j22]William L. Jorgensen, Julian Tirado-Rives
Molecular modeling of organic and biomolecular systems using BOSS and MCPRO. J. Comput. Chem. 26(16): 1689-1700 (2005) - [j21]William L. Jorgensen:
Journal of Chemical Information and Modeling. J. Chem. Inf. Model. 45(1): 1 (2005) - 2004
- [j20]Ivan Tubert-Brohman, Cristiano Ruch Werneck Guimarães
Extension of the PDDG/PM3 and PDDG/MNDO semiempirical molecular orbital methods to the halogens. J. Comput. Chem. 25(1): 138-150 (2004) - [j19]Marina Udier-Blagovi, Patricia Morales De Tirado, Shoshannah A. Pearlman, William L. Jorgensen:
Accuracy of free energies of hydration using CM1 and CM3 atomic charges. J. Comput. Chem. 25(11): 1322-1332 (2004) - 2002
- [j18]Matthew P. Repasky, Jayaraman Chandrasekhar, William L. Jorgensen:
Improved semiempirical heats of formation through the use of bond and group equivalents. J. Comput. Chem. 23(4): 498-510 (2002) - [j17]Matthew P. Repasky, Jayaraman Chandrasekhar, William L. Jorgensen:
PDDG/PM3 and PDDG/MNDO: Improved semiempirical methods. J. Comput. Chem. 23(16): 1601-1622 (2002) - 2001
- [j16]Daniel J. Price, William L. Jorgensen:
Improved convergence of binding affinities with free energy perturbation: Application to nonpeptide ligands with pp60src SH2 domain. J. Comput. Aided Mol. Des. 15(8): 681-695 (2001) - [j15]Melissa L. P. Price, Dennis Ostrovsky, William L. Jorgensen:
Gas-phase and liquid-state properties of esters, nitriles, and nitro compounds with the OPLS-AA force field. J. Comput. Chem. 22(13): 1340-1352 (2001) - [j14]Jayaraman Chandrasekhar, Martin R. Saunders, William L. Jorgensen:
Efficient exploration of conformational space using the stochastic search method: application to -peptide oligomers. J. Comput. Chem. 22(14): 1646-1654 (2001)
1990 – 1999
- 1998
- [j13]William L. Jorgensen, Corky Jenson:
Temperature dependence of TIP3P, SPC, and TIP4P water from NPT Monte Carlo simulations: Seeking temperatures of maximum density. J. Comput. Chem. 19(10): 1179-1186 (1998) - 1996
- [j12]Julian Tirado-Rives, William L. Jorgensen:
Viability of molecular modeling with pentium-based PCs. J. Comput. Chem. 17(11): 1385-1386 (1996) - 1995
- [j11]Daniel L. Severance, Jonathan W. Essex, William L. Jorgensen:
Generalized Alteration of Structure and Parameters: A New Method for Free- Energy Perturbations in Systems Containing Flexible Degrees of Freedom. J. Comput. Chem. 16(3): 311-327 (1995) - [j10]Jonathan W. Essex, William L. Jorgensen:
An Empirical Boundary Potential for Water Droplet Simulations. J. Comput. Chem. 16(8): 951-972 (1995) - [j9]David S. Maxwell, Julian Tirado-Rives, William L. Jorgensen:
A Comprehensive Study of the Rotational Energy Profiles of Orgenic Systems by Ab Initio MO Theory, Forming a Base for Pepetide Torsional Parameters. J. Comput. Chem. 16(8): 984-1010 (1995) - 1994
- [j8]Harold E. Helson, William L. Jorgensen:
Computer-Assisted Mechanistic Evaluation of Organic Reactions. 25. Structure Diagram Positioning. J. Chem. Inf. Comput. Sci. 34(4): 962-971 (1994) - 1993
- [j7]William L. Jorgensen, Toan B. Nguyen:
Monte Carlo simulations of the hydration of substituted benzenes with OPLS potential functions. J. Comput. Chem. 14(2): 195-205 (1993) - [j6]William L. Jorgensen, Ellen R. Laird, Toan B. Nguyen, Julian Tirado-Rives:
Monte Carlo simulations of pure liquid substituted benzenes with OPLS potential functions. J. Comput. Chem. 14(2): 206-215 (1993) - [j5]Heather A. Carlson, Toan B. Nguyen, Modesto Orozco, William L. Jorgensen:
Accuracy of free energies of hydration for organic molecules from 6-31g*-derived partial charges. J. Comput. Chem. 14(10): 1240-1249 (1993) - [j4]Modesto Orozco, William L. Jorgensen, F. Javier Luque
Comparison of 6-31G*-based MST/SCRF and FEP evaluations of the free energies of hydration for small neutral molecules. J. Comput. Chem. 14(12): 1498-1503 (1993) - 1990
- [j3]Ellen R. Laird, William L. Jorgensen:
Computer assisted analysis of reactions involving organic free radicals and diradicals. J. Chem. Inf. Comput. Sci. 30(4): 458-466 (1990)
1980 – 1989
- 1981
- [j2]Barbara L. Roos-Kozel, William L. Jorgensen:
Computer-assisted mechanistic evaluation of organic reactions. 2. Perception of rings, aromaticity, and tautomers. J. Chem. Inf. Comput. Sci. 21(2): 101-111 (1981) - [j1]Scott F. Smith, William L. Jorgensen, Philip L. Fuchs:
PULSAR: a personalized microcomputer-based system for keyword search and retrieval of literature information. J. Chem. Inf. Comput. Sci. 21(4): 209-213 (1981)
Coauthor Index
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