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Journal of Chemical Theory and Computation
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May 9, 2022
Improving Force Field Accuracy by Training against Condensed-Phase Mixture Properties
Simon Boothroyd, Owen C Madin, David L Mobley, et al.
Current Opinion in Structural Biology
|
February 26, 2011
Alchemical free energy methods for drug discovery: progress and challenges
John D Chodera, David L Mobley, Michael R Shirts, et al.
Journal of Chemical Theory and Computation
|
February 11, 2022
Enhancing Sampling of Water Rehydration on Ligand Binding: A Comparison of Techniques
Yunhui Ge, David C Wych, Marley L Samways, et al.
Journal of Computer-Aided Molecular Design
|
September 29, 2016
Blind prediction of cyclohexane-water distribution coefficients from the SAMPL5 challenge
Caitlin C Bannan, Kalistyn H Burley, Michael Chiu, et al.
Journal of Computer-Aided Molecular Design
|
January 28, 2021
Improving small molecule force fields by identifying and characterizing small molecules with inconsistent parameters
Jordan N Ehrman, Victoria T Lim, Caitlin C Bannan, et al.
Living Journal of Computational Molecular Science
|
December 3, 2019
Best Practices for Foundations in Molecular Simulations [Article v1.0]
Efrem Braun, Justin Gilmer, Heather B Mayes, et al.
Journal of Chemical Theory and Computation
|
November 26, 2025
A Graph Neural Network Charge Model Targeting Accurate Electrostatic Properties of Organic Molecules
Charlie Adams, Joshua T Horton, Lily Wang, et al.
Journal of Chemical Theory and Computation
|
October 12, 2019
Binding Thermodynamics of Host-Guest Systems with SMIRNOFF99Frosst 1.0.5 from the Open Force Field Initiative
David R Slochower, Niel M Henriksen, Lee-Ping Wang, et al.
Journal of Molecular Biology
|
September 29, 2009
Predicting ligand binding affinity with alchemical free energy methods in a polar model binding site
Sarah E Boyce, David L Mobley, Gabriel J Rocklin, et al.
The Journal of Physical Chemistry. B
|
December 15, 2016
Bayesian Model Averaging for Ensemble-Based Estimates of Solvation-Free Energies
Luke J Gosink, Christopher C Overall, Sarah M Reehl, et al.
Page
of 16
Search research articles
Search
Showing results (91-100 of 153) with videos related to
Sort By:
Page
of 16
Journal of Chemical Theory and Computation
|
May 9, 2022
Improving Force Field Accuracy by Training against Condensed-Phase Mixture Properties
Simon Boothroyd, Owen C Madin, David L Mobley, et al.
Current Opinion in Structural Biology
|
February 26, 2011
Alchemical free energy methods for drug discovery: progress and challenges
John D Chodera, David L Mobley, Michael R Shirts, et al.
Journal of Chemical Theory and Computation
|
February 11, 2022
Enhancing Sampling of Water Rehydration on Ligand Binding: A Comparison of Techniques
Yunhui Ge, David C Wych, Marley L Samways, et al.
Journal of Computer-Aided Molecular Design
|
September 29, 2016
Blind prediction of cyclohexane-water distribution coefficients from the SAMPL5 challenge
Caitlin C Bannan, Kalistyn H Burley, Michael Chiu, et al.
Journal of Computer-Aided Molecular Design
|
January 28, 2021
Improving small molecule force fields by identifying and characterizing small molecules with inconsistent parameters
Jordan N Ehrman, Victoria T Lim, Caitlin C Bannan, et al.
Living Journal of Computational Molecular Science
|
December 3, 2019
Best Practices for Foundations in Molecular Simulations [Article v1.0]
Efrem Braun, Justin Gilmer, Heather B Mayes, et al.
Journal of Chemical Theory and Computation
|
November 26, 2025
A Graph Neural Network Charge Model Targeting Accurate Electrostatic Properties of Organic Molecules
Charlie Adams, Joshua T Horton, Lily Wang, et al.
Journal of Chemical Theory and Computation
|
October 12, 2019
Binding Thermodynamics of Host-Guest Systems with SMIRNOFF99Frosst 1.0.5 from the Open Force Field Initiative
David R Slochower, Niel M Henriksen, Lee-Ping Wang, et al.
Journal of Molecular Biology
|
September 29, 2009
Predicting ligand binding affinity with alchemical free energy methods in a polar model binding site
Sarah E Boyce, David L Mobley, Gabriel J Rocklin, et al.
The Journal of Physical Chemistry. B
|
December 15, 2016
Bayesian Model Averaging for Ensemble-Based Estimates of Solvation-Free Energies
Luke J Gosink, Christopher C Overall, Sarah M Reehl, et al.
Page
of 16