William L Jorgensen

发表

Challenges for academic drug discovery.

William L Jorgensen, W. L. Jorgensen, 2012, Angewandte Chemie.

Perspective on Free-Energy Perturbation Calculations for Chemical Equilibria.

William L Jorgensen, Laura L Thomas, W. L. Jorgensen, 2008, Journal of chemical theory and computation.

Metadynamics as a Postprocessing Method for Virtual Screening with Application to the Pseudokinase Domain of JAK2

Stefan G Krimmer, Julian Tirado-Rives, William L Jorgensen, 2020, J. Chem. Inf. Model..

A reflection on Paul von Ragué Schleyer.

William L Jorgensen, 2015, Journal of chemical theory and computation.

Efficient drug lead discovery and optimization.

William L Jorgensen, W. L. Jorgensen, 2009, Accounts of chemical research.

Automated Ligand- and Structure-Based Protocol for in Silico Prediction of Human Serum Albumin Binding

William L Jorgensen, Lewis Whitehead, Michelle Lynn Hall, 2013, J. Chem. Inf. Model..

Vancomycin resistance: modeling backbone variants with D-Ala-D-Ala and D-Ala-D-Lac peptides.

Julian Tirado-Rives, William L Jorgensen, W. L. Jorgensen, 2009, Bioorganic & medicinal chemistry letters.

Extension into the entrance channel of HIV-1 reverse transcriptase--crystallography and enhanced solubility.

William L Jorgensen, Eddy Arnold, W. L. Jorgensen, 2013, Bioorganic & medicinal chemistry letters.

Influence of inter- and intramolecular hydrogen bonding on kemp decarboxylations from QM/MM simulations.

William L Jorgensen, Orlando Acevedo, W. L. Jorgensen, 2005, Journal of the American Chemical Society.

Virtual screening and optimization yield low-nanomolar inhibitors of the tautomerase activity of Plasmodium falciparum macrophage migration inhibitory factor.

Julian Tirado-Rives, Markus K. Dahlgren, William L Jorgensen, 2012, Journal of medicinal chemistry.

Optimization of N-benzyl-benzoxazol-2-ones as receptor antagonists of macrophage migration inhibitory factor (MIF).

Zoe Cournia, William L Jorgensen, Lin Leng, 2010, Bioorganic & medicinal chemistry letters.

Molecular modeling calculations of HIV-1 reverse transcriptase nonnucleoside inhibitors: correlation of binding energy with biological activity for novel 2-aryl-substituted benzimidazole analogues.

Stephen H Hughes, Julian Tirado-Rives, William L Jorgensen, 2003, Journal of medicinal chemistry.

Extension of the PDDG/PM3 Semiempirical Molecular Orbital Method to Sulfur, Silicon, and Phosphorus.

Cristiano Ruch Werneck Guimarães, Ivan Tubert-Brohman, William L Jorgensen, 2005, Journal of chemical theory and computation.

Optimization of diarylamines as non-nucleoside inhibitors of HIV-1 reverse transcriptase.

William L Jorgensen, Christopher M. Bailey, W. L. Jorgensen, 2006, Bioorganic & medicinal chemistry letters.

Crystal structures of HIV-1 reverse transcriptase with picomolar inhibitors reveal key interactions for drug design.

William L Jorgensen, W. L. Jorgensen, K. Anderson, 2012, Journal of the American Chemical Society.

Foundations of Biomolecular Modeling

William L Jorgensen, W. L. Jorgensen, 2013, Cell.

Potential energy functions for atomic-level simulations of water and organic and biomolecular systems.

Julian Tirado-Rives, William L Jorgensen, W. L. Jorgensen, 2005, Proceedings of the National Academy of Sciences of the United States of America.

Contribution of conformer focusing to the uncertainty in predicting free energies for protein-ligand binding.

Julian Tirado-Rives, William L Jorgensen, W. L. Jorgensen, 2006, Journal of medicinal chemistry.

Improving MM-GB/SA Scoring through the Application of the Variable Dielectric Model.

Julian Tirado-Rives, William L Jorgensen, Cristiano R W Guimarães, 2011, Journal of chemical theory and computation.

Prediction of the water content in protein binding sites.

Julien Michel, Julian Tirado-Rives, William L Jorgensen, 2009, The journal of physical chemistry. B.

FEP-guided selection of bicyclic heterocycles in lead optimization for non-nucleoside inhibitors of HIV-1 reverse transcriptase.

William L Jorgensen, Christopher M. Bailey, W. L. Jorgensen, 2006, Journal of the American Chemical Society.

Computer-aided design of non-nucleoside inhibitors of HIV-1 reverse transcriptase.

Julian Tirado-Rives, William L Jorgensen, W. L. Jorgensen, 2006, Bioorganic & medicinal chemistry letters.

Investigation of solvent effects for the Claisen rearrangement of chorismate to prephenate: mechanistic interpretation via near attack conformations.

Cristiano Ruch Werneck Guimarães, Julian Tirado-Rives, Matthew P. Repasky, 2003, Journal of the American Chemical Society.

Evaluation of CM5 Charges for Nonaqueous Condensed-Phase Modeling.

Jonah Z. Vilseck, William L Jorgensen, Leela S. Dodda, 2015, Journal of chemical theory and computation.

Polarization Effects for Hydrogen-Bonded Complexes of Substituted Phenols with Water and Chloride Ion.

Anastassia N Alexandrova, William L Jorgensen, Kasper P. Jensen, 2007, Journal of chemical theory and computation.

Structural and energetic analyses of the effects of the K103N mutation of HIV-1 reverse transcriptase on efavirenz analogues.

Julian Tirado-Rives, William L Jorgensen, W. L. Jorgensen, 2004, Journal of medicinal chemistry.

Discovery of human macrophage migration inhibitory factor (MIF)-CD74 antagonists via virtual screening.

Zoe Cournia, William L Jorgensen, Lin Leng, 2009, Journal of medicinal chemistry.

Exploring Adsorption of Water and Ions on Carbon Surfaces using a Polarizable Force Field.

Patric Schyman, William L Jorgensen, W. L. Jorgensen, 2013, The journal of physical chemistry letters.

Exploring solvent effects upon the Menshutkin reaction using a polarizable force field.

William L Jorgensen, Orlando Acevedo, 2010, The journal of physical chemistry. B.

Cope elimination: elucidation of solvent effects from QM/MM simulations.

William L Jorgensen, Orlando Acevedo, W. L. Jorgensen, 2006, Journal of the American Chemical Society.

Enhanced Monte Carlo Methods for Modeling Proteins Including Computation of Absolute Free Energies of Binding.

Jonah Z. Vilseck, Julian Tirado-Rives, William L Jorgensen, 2018, Journal of chemical theory and computation.

Prediction of activity for nonnucleoside inhibitors with HIV-1 reverse transcriptase based on Monte Carlo simulations.

Julian Tirado-Rives, William L Jorgensen, W. L. Jorgensen, 2002, Journal of medicinal chemistry.

Catalytic mechanism and performance of computationally designed enzymes for Kemp elimination.

David Baker, Anastassia N Alexandrova, William L Jorgensen, 2008, Journal of the American Chemical Society.

Special Issue on Polarization.

William L Jorgensen, W. L. Jorgensen, 2007, Journal of chemical theory and computation.

Conformation of alkanes in the gas phase and pure liquids.

William L Jorgensen, Laura L Thomas, W. L. Jorgensen, 2006, The journal of physical chemistry. B.

Optimization of benzyloxazoles as non-nucleoside inhibitors of HIV-1 reverse transcriptase to enhance Y181C potency.

Julian Tirado-Rives, William L Jorgensen, W. L. Jorgensen, 2013, Bioorganic & medicinal chemistry letters.

Optimization of pyrimidinyl- and triazinyl-amines as non-nucleoside inhibitors of HIV-1 reverse transcriptase.

William L Jorgensen, Robert A. Domaoal, Christopher M. Bailey, 2006, Bioorganic & medicinal chemistry letters.

Picomolar inhibitors of HIV reverse transcriptase featuring bicyclic replacement of a cyanovinylphenyl group.

William L Jorgensen, W. L. Jorgensen, K. Anderson, 2013, Journal of the American Chemical Society.

Validation of a model for the complex of HIV-1 reverse transcriptase with nonnucleoside inhibitor TMC125.

Julian Tirado-Rives, William L Jorgensen, W. L. Jorgensen, 2003, Journal of the American Chemical Society.

Quantum mechanical/molecular mechanical modeling finds Diels-Alder reactions are accelerated less on the surface of water than in water.

Julian Tirado-Rives, William L Jorgensen, Laura L Thomas, 2010, Journal of the American Chemical Society.

A mechanistic and structural investigation of modified derivatives of the diaryltriazine class of NNRTIs targeting HIV-1 reverse transcriptase.

William L Jorgensen, W. L. Jorgensen, K. Anderson, 2014, Biochimica et biophysica acta.

Macrophomate synthase: QM/MM simulations address the Diels-Alder versus Michael-Aldol reaction mechanism.

Cristiano Ruch Werneck Guimarães, William L Jorgensen, W. L. Jorgensen, 2005, Journal of the American Chemical Society.

Molecular dynamics and Monte Carlo simulations for protein-ligand binding and inhibitor design.

Julian Tirado-Rives, William L Jorgensen, Daniel J Cole, 2015, Biochimica et biophysica acta.

Steric retardation of SN2 reactions in the gas phase and solution.

William L Jorgensen, K N Houk, W. L. Jorgensen, 2004, Journal of the American Chemical Society.

Analyses of activity for factor Xa inhibitors based on Monte Carlo simulations.

William L Jorgensen, Dennis Ostrovsky, Marina Udier-Blagović, 2003, Journal of medicinal chemistry.

On the mechanism and rate of spontaneous decomposition of amino acids.

Anastassia N Alexandrova, William L Jorgensen, W. L. Jorgensen, 2011, The journal of physical chemistry. B.

Contributions of conformational compression and preferential transition state stabilization to the rate enhancement by chorismate mutase.

Cristiano Ruch Werneck Guimarães, Julian Tirado-Rives, Matthew P. Repasky, 2003, Journal of the American Chemical Society.

Computationally-guided optimization of a docking hit to yield catechol diethers as potent anti-HIV agents.

William L Jorgensen, Robert A. Domaoal, W. L. Jorgensen, 2011, Journal of medicinal chemistry.

Estimation of binding affinities for celecoxib analogues with COX-2 via Monte Carlo-extended linear response.

William L Jorgensen, W. L. Jorgensen, S. Wesolowski, 2002, Bioorganic & medicinal chemistry letters.

Optimization of diarylazines as anti-HIV agents with dramatically enhanced solubility.

William L Jorgensen, W. L. Jorgensen, K. Anderson, 2013, Bioorganic & medicinal chemistry letters.

Performance of B3LYP Density Functional Methods for a Large Set of Organic Molecules.

Julian Tirado-Rives, William L Jorgensen, W. L. Jorgensen, 2008, Journal of chemical theory and computation.

Solvent effects and mechanism for a nucleophilic aromatic substitution from QM/MM simulations.

William L Jorgensen, Orlando Acevedo, W. L. Jorgensen, 2004, Organic letters.

Computer-aided discovery of anti-HIV agents.

William L Jorgensen, W. L. Jorgensen, 2016, Bioorganic & medicinal chemistry.

Elucidation of Rate Variations for a Diels-Alder Reaction in Ionic Liquids from QM/MM Simulations.

William L Jorgensen, Orlando Acevedo, W. L. Jorgensen, 2007, Journal of chemical theory and computation.

Discovery of novel fibroblast growth factor receptor 1 kinase inhibitors by structure-based virtual screening.

William L Jorgensen, Joseph Schlessinger, W. L. Jorgensen, 2010, Journal of medicinal chemistry.

Comparison of SCC-DFTB and NDDO-based semiempirical molecular orbital methods for organic molecules.

Julian Tirado-Rives, William L Jorgensen, W. L. Jorgensen, 2006, The journal of physical chemistry. A.

Effects of Water Placement on Predictions of Binding Affinities for p38α MAP Kinase Inhibitors.

Julien Michel, Julian Tirado-Rives, William L Jorgensen, 2010, Journal of chemical theory and computation.

Elucidation of fatty acid amide hydrolase inhibition by potent alpha-ketoheterocycle derivatives from Monte Carlo simulations.

Cristiano Ruch Werneck Guimarães, William L Jorgensen, Dale L Boger, 2005, Journal of the American Chemical Society.

Investigation of solvent effects on the rate and stereoselectivity of the Henry reaction.

William L Jorgensen, Jakub Kostal, Adelina M Voutchkova, 2012, Organic letters.

Effects of Arg90 Neutralization on the Enzyme-Catalyzed Rearrangement of Chorismate to Prephenate.

Cristiano Ruch Werneck Guimarães, Ivan Tubert-Brohman, William L Jorgensen, 2005, Journal of chemical theory and computation.

Treatment of Halogen Bonding in the OPLS-AA Force Field; Application to Potent Anti-HIV Agents.

Patric Schyman, William L Jorgensen, W. L. Jorgensen, 2012, Journal of chemical theory and computation.

From docking false-positive to active anti-HIV agent.

William L Jorgensen, Cristiano R W Guimarães, Robert A. Domaoal, 2007, Journal of medicinal chemistry.

Halide, Ammonium, and Alkali Metal Ion Parameters for Modeling Aqueous Solutions.

William L Jorgensen, Kasper P. Jensen, W. L. Jorgensen, 2006, Journal of chemical theory and computation.