William L. Jorgensen - researchr alias

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Viewing Publication 1 - 34 from 34

2023

2020

Metadynamics as a Postprocessing Method for Virtual Screening with Application to the Pseudokinase Domain of JAK2Kara J. Cutrona, Ana S. Newton, Stefan G. Krimmer, Julian Tirado-Rives, William L. Jorgensen. jcisd, 60(9):4403-4415, 2020. [doi]

2017

LigParGen web server: an automatic OPLS-AA parameter generator for organic ligandsLeela S. Dodda, Israel Cabeza de Vaca, Julian Tirado-Rives, William L. Jorgensen. nar, 45(Webserver-Issue), 2017. [doi]

2015

Application of a BOSS - Gaussian interface for QM/MM simulations of Henry and methyl transfer reactionsJonah Z. Vilseck, Jakub Kostal, Julian Tirado-Rives, William L. Jorgensen. jcc, 36(27):2064-2074, 2015. [doi]

2013

Characterization of Biaryl Torsional Energetics and its Treatment in OPLS All-Atom Force FieldsMarkus K. Dahlgren, Patric Schyman, Julian Tirado-Rives, William L. Jorgensen. jcisd, 53(5):1191-1199, 2013. [doi]

in Silico Prediction of Human Serum Albumin BindingMichelle Lynn Hall, William L. Jorgensen, Lewis Whitehead. jcisd, 53(4):907-922, 2013. [doi]

2011

Letter from the Editor - January 2011William L. Jorgensen. jcisd, 51(2):195, 2011. [doi]

2009

Discovery of Wild-Type and Y181C Mutant Non-nucleoside HIV-1 Reverse Transcriptase Inhibitors Using Virtual Screening with Multiple Protein StructuresSara E. Nichols, Robert A. Domaoal, Vinay V. Thakur, Julian Tirado-Rives, Karen S. Anderson, William L. Jorgensen. jcisd, 49(5):1272-1279, 2009. [doi]

2007

Search for Non-Nucleoside Inhibitors of HIV-1 Reverse Transcriptase Using Chemical Similarity, Molecular Docking, and MM-GB/SA ScoringGabriela Barreiro, Cristiano Ruch Werneck Guimarães, Ivan Tubert-Brohman, Theresa M. Lyons, Julian Tirado-Rives, William L. Jorgensen. jcisd, 47(6):2416-2428, 2007. [doi]

2006

QSAR/QSPR and Proprietary DataWilliam L. Jorgensen. jcisd, 46(3):937, 2006. [doi]

2005

::::Journal of Chemical Information and Modeling::::William L. Jorgensen. jcisd, 45(1):1, 2005. [doi]

Molecular modeling of organic and biomolecular systems using BOSS and MCPROWilliam L. Jorgensen, Julian Tirado-Rives. jcc, 26(16):1689-1700, 2005. [doi]

2004

Extension of the PDDG/PM3 and PDDG/MNDO semiempirical molecular orbital methods to the halogensIvan Tubert-Brohman, Cristiano Ruch Werneck Guimarães, Matthew P. Repasky, William L. Jorgensen. jcc, 25(1):138-150, 2004. [doi]

Accuracy of free energies of hydration using CM1 and CM3 atomic chargesMarina Udier-Blagovi, Patricia Morales De Tirado, Shoshannah A. Pearlman, William L. Jorgensen. jcc, 25(11):1322-1332, 2004. [doi]

2002

PDDG/PM3 and PDDG/MNDO: Improved semiempirical methodsMatthew P. Repasky, Jayaraman Chandrasekhar, William L. Jorgensen. jcc, 23(16):1601-1622, 2002. [doi]

Improved semiempirical heats of formation through the use of bond and group equivalentsMatthew P. Repasky, Jayaraman Chandrasekhar, William L. Jorgensen. jcc, 23(4):498-510, 2002. [doi]

2001

Efficient exploration of conformational space using the stochastic search method: application to -peptide oligomersJayaraman Chandrasekhar, Martin Saunders, William L. Jorgensen. jcc, 22(14):1646-1654, 2001. [doi]

Gas-phase and liquid-state properties of esters, nitriles, and nitro compounds with the OPLS-AA force fieldMelissa L. P. Price, Dennis Ostrovsky, William L. Jorgensen. jcc, 22(13):1340-1352, 2001. [doi]

Improved convergence of binding affinities with free energy perturbation: Application to nonpeptide ligands with pp60src SH2 domainDaniel J. Price, William L. Jorgensen. jcamd, 15(8):681-695, 2001. [doi]

1998

Temperature dependence of TIP3P, SPC, and TIP4P water from NPT Monte Carlo simulations: Seeking temperatures of maximum densityWilliam L. Jorgensen, Corky Jenson. jcc, 19(10):1179-1186, 1998. [doi]

1996

Viability of molecular modeling with pentium-based PCsJulian Tirado-Rives, William L. Jorgensen. jcc, 17(11):1385-1386, 1996. [doi]

1995

An Empirical Boundary Potential for Water Droplet SimulationsJonathan W. Essex, William L. Jorgensen. jcc, 16(8):951-972, 1995.

A Comprehensive Study of the Rotational Energy Profiles of Orgenic Systems by Ab Initio MO Theory, Forming a Base for Pepetide Torsional ParametersDavid S. Maxwell, Julian Tirado-Rives, William L. Jorgensen. jcc, 16(8):984-1010, 1995.

Generalized Alteration of Structure and Parameters: A New Method for Free- Energy Perturbations in Systems Containing Flexible Degrees of FreedomDaniel L. Severance, Jonathan W. Essex, William L. Jorgensen. jcc, 16(3):311-327, 1995.

1994

Computer-Assisted Mechanistic Evaluation of Organic Reactions. 25. Structure Diagram PositioningHarold E. Helson, William L. Jorgensen. jcisd, 34(4):962-971, 1994. [doi]

1993

1990

Computer assisted analysis of reactions involving organic free radicals and diradicalsEllen R. Laird, William L. Jorgensen. jcisd, 30(4):458-466, 1990. [doi]

1981

PULSAR: a personalized microcomputer-based system for keyword search and retrieval of literature informationScott F. Smith 0003, William L. Jorgensen, Philip L. Fuchs. jcisd, 21(4):209-213, 1981. [doi]

Computer-assisted mechanistic evaluation of organic reactions. 2. Perception of rings, aromaticity, and tautomersBarbara L. Roos-Kozel, William L. Jorgensen. jcisd, 21(2):101-111, 1981. [doi]

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