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The Journal of Physical Chemistry. A
|
June 28, 2019
QM/MM Calculations for the Cl<sup>-</sup> + CH<sub>3</sub>Cl S<sub>N</sub>2 Reaction in Water Using CM5 Charges and Density Functional Theory
Julian Tirado-Rives, William L Jorgensen
Journal of Computational Chemistry
|
October 4, 2005
Molecular modeling of organic and biomolecular systems using BOSS and MCPRO
William L Jorgensen, Julian Tirado-Rives
Journal of Medicinal Chemistry
|
September 29, 2006
Contribution of conformer focusing to the uncertainty in predicting free energies for protein-ligand binding
Julian Tirado-Rives, William L Jorgensen
Journal of Chemical Theory and Computation
|
December 2, 2015
Performance of B3LYP Density Functional Methods for a Large Set of Organic Molecules
Julian Tirado-Rives, William L Jorgensen
The Journal of Physical Chemistry. B
|
June 18, 2025
Free Energies of Solvation in Benzene and Hexafluorobenzene: Is Explicit Polarization Needed?
William L Jorgensen, Julian Tirado-Rives
Proceedings of the National Academy of Sciences of the United States of America
|
May 5, 2005
Potential energy functions for atomic-level simulations of water and organic and biomolecular systems
William L Jorgensen, Julian Tirado-Rives
The Journal of Physical Chemistry. B
|
September 25, 2025
Polycyclic Aromatic Hydrocarbons: Solvation, Solubility, and Hydrophobic Effects from Monte Carlo Simulations
William L Jorgensen, Julian Tirado-Rives
The Journal of Physical Chemistry. B
|
September 17, 2009
Prediction of the water content in protein binding sites
Julien Michel, Julian Tirado-Rives, William L Jorgensen
Journal of Chemical Theory and Computation
|
October 13, 2020
Explicit Representation of Cation-π Interactions in Force Fields with 1/<i>r</i><sup>4</sup> Nonbonded Terms
Aysegul Turupcu, Julian Tirado-Rives, William L Jorgensen
Journal of the American Chemical Society
|
September 26, 2009
Energetics of displacing water molecules from protein binding sites: consequences for ligand optimization
Julien Michel, Julian Tirado-Rives, William L Jorgensen
Page
of 7
Search research articles
Search
Showing results (1-10 of 70) with videos related to
Sort By:
Page
of 7
The Journal of Physical Chemistry. A
|
June 28, 2019
QM/MM Calculations for the Cl<sup>-</sup> + CH<sub>3</sub>Cl S<sub>N</sub>2 Reaction in Water Using CM5 Charges and Density Functional Theory
Julian Tirado-Rives, William L Jorgensen
Journal of Computational Chemistry
|
October 4, 2005
Molecular modeling of organic and biomolecular systems using BOSS and MCPRO
William L Jorgensen, Julian Tirado-Rives
Journal of Medicinal Chemistry
|
September 29, 2006
Contribution of conformer focusing to the uncertainty in predicting free energies for protein-ligand binding
Julian Tirado-Rives, William L Jorgensen
Journal of Chemical Theory and Computation
|
December 2, 2015
Performance of B3LYP Density Functional Methods for a Large Set of Organic Molecules
Julian Tirado-Rives, William L Jorgensen
The Journal of Physical Chemistry. B
|
June 18, 2025
Free Energies of Solvation in Benzene and Hexafluorobenzene: Is Explicit Polarization Needed?
William L Jorgensen, Julian Tirado-Rives
Proceedings of the National Academy of Sciences of the United States of America
|
May 5, 2005
Potential energy functions for atomic-level simulations of water and organic and biomolecular systems
William L Jorgensen, Julian Tirado-Rives
The Journal of Physical Chemistry. B
|
September 25, 2025
Polycyclic Aromatic Hydrocarbons: Solvation, Solubility, and Hydrophobic Effects from Monte Carlo Simulations
William L Jorgensen, Julian Tirado-Rives
The Journal of Physical Chemistry. B
|
September 17, 2009
Prediction of the water content in protein binding sites
Julien Michel, Julian Tirado-Rives, William L Jorgensen
Journal of Chemical Theory and Computation
|
October 13, 2020
Explicit Representation of Cation-π Interactions in Force Fields with 1/<i>r</i><sup>4</sup> Nonbonded Terms
Aysegul Turupcu, Julian Tirado-Rives, William L Jorgensen
Journal of the American Chemical Society
|
September 26, 2009
Energetics of displacing water molecules from protein binding sites: consequences for ligand optimization
Julien Michel, Julian Tirado-Rives, William L Jorgensen
Page
of 7