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Accounts of Chemical Research
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July 6, 2017
Advancing Drug Discovery through Enhanced Free Energy Calculations
Robert Abel, Lingle Wang, Edward D Harder, et al.
Journal of Chemical Theory and Computation
|
September 21, 2020
Enhancing Water Sampling in Free Energy Calculations with Grand Canonical Monte Carlo
Gregory A Ross, Ellery Russell, Yuqing Deng, et al.
Journal of Chemical Theory and Computation
|
March 19, 2026
Accurate Hydration Free Energy Calculations for Diverse Organic Molecules With a Machine Learning Force Field
Xiaowei Xie, John L Weber, Mats Svensson, et al.
Journal of Chemical Theory and Computation
|
March 15, 2022
Transferable Neural Network Potential Energy Surfaces for Closed-Shell Organic Molecules: Extension to Ions
Leif D Jacobson, James M Stevenson, Farhad Ramezanghorbani, et al.
Journal of Chemical Theory and Computation
|
September 27, 2024
A Method for Treating Significant Conformational Changes in Alchemical Free Energy Simulations of Protein-Ligand Binding
Junzhuo Liao, Alina P Sergeeva, Edward D Harder, et al.
Journal of Chemical Theory and Computation
|
September 10, 2020
Advancing Free-Energy Calculations of Metalloenzymes in Drug Discovery via Implementation of LFMM Potentials
Steven Dajnowicz, Delaram Ghoreishi, Kalyan Modugula, et al.
Communications Chemistry
|
October 14, 2023
The maximal and current accuracy of rigorous protein-ligand binding free energy calculations
Gregory A Ross, Chao Lu, Guido Scarabelli, et al.
Journal of Chemical Theory and Computation
|
November 16, 2022
Reliable and Accurate Prediction of Single-Residue p<i>K</i><sub>a</sub> Values through Free Energy Perturbation Calculations
Dilek Coskun, Wei Chen, Anthony J Clark, et al.
Journal of Chemical Theory and Computation
|
February 16, 2019
OPLS3e: Extending Force Field Coverage for Drug-Like Small Molecules
Katarina Roos, Chuanjie Wu, Wolfgang Damm, et al.
Journal of Chemical Theory and Computation
|
June 7, 2021
OPLS4: Improving Force Field Accuracy on Challenging Regimes of Chemical Space
Chao Lu, Chuanjie Wu, Delaram Ghoreishi, et al.
Page
of 2
Search research articles
Search
Showing results (1-10 of 11) with videos related to
Sort By:
Page
of 2
Accounts of Chemical Research
|
July 6, 2017
Advancing Drug Discovery through Enhanced Free Energy Calculations
Robert Abel, Lingle Wang, Edward D Harder, et al.
Journal of Chemical Theory and Computation
|
September 21, 2020
Enhancing Water Sampling in Free Energy Calculations with Grand Canonical Monte Carlo
Gregory A Ross, Ellery Russell, Yuqing Deng, et al.
Journal of Chemical Theory and Computation
|
March 19, 2026
Accurate Hydration Free Energy Calculations for Diverse Organic Molecules With a Machine Learning Force Field
Xiaowei Xie, John L Weber, Mats Svensson, et al.
Journal of Chemical Theory and Computation
|
March 15, 2022
Transferable Neural Network Potential Energy Surfaces for Closed-Shell Organic Molecules: Extension to Ions
Leif D Jacobson, James M Stevenson, Farhad Ramezanghorbani, et al.
Journal of Chemical Theory and Computation
|
September 27, 2024
A Method for Treating Significant Conformational Changes in Alchemical Free Energy Simulations of Protein-Ligand Binding
Junzhuo Liao, Alina P Sergeeva, Edward D Harder, et al.
Journal of Chemical Theory and Computation
|
September 10, 2020
Advancing Free-Energy Calculations of Metalloenzymes in Drug Discovery via Implementation of LFMM Potentials
Steven Dajnowicz, Delaram Ghoreishi, Kalyan Modugula, et al.
Communications Chemistry
|
October 14, 2023
The maximal and current accuracy of rigorous protein-ligand binding free energy calculations
Gregory A Ross, Chao Lu, Guido Scarabelli, et al.
Journal of Chemical Theory and Computation
|
November 16, 2022
Reliable and Accurate Prediction of Single-Residue p<i>K</i><sub>a</sub> Values through Free Energy Perturbation Calculations
Dilek Coskun, Wei Chen, Anthony J Clark, et al.
Journal of Chemical Theory and Computation
|
February 16, 2019
OPLS3e: Extending Force Field Coverage for Drug-Like Small Molecules
Katarina Roos, Chuanjie Wu, Wolfgang Damm, et al.
Journal of Chemical Theory and Computation
|
June 7, 2021
OPLS4: Improving Force Field Accuracy on Challenging Regimes of Chemical Space
Chao Lu, Chuanjie Wu, Delaram Ghoreishi, et al.
Page
of 2