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Journal of Chemical Theory and Computation
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February 8, 2014
Roadmaps through free energy landscapes calculated using the multi-dimensional vFEP approach
Tai-Sung Lee, Brian K Radak, Ming Huang, et al.
Journal of Chemical Theory and Computation
|
November 11, 2021
Fast Equilibration of Water between Buried Sites and the Bulk by Molecular Dynamics with Parallel Monte Carlo Water Moves on Graphical Processing Units
Ido Y Ben-Shalom, Charles Lin, Brian K Radak, et al.
Journal of Chemical Information and Modeling
|
June 17, 2020
Rigorous Free Energy Simulations in Virtual Screening
Zoe Cournia, Bryce K Allen, Thijs Beuming, et al.
Journal of Chemical Theory and Computation
|
November 18, 2020
Accounting for the Central Role of Interfacial Water in Protein-Ligand Binding Free Energy Calculations
Ido Y Ben-Shalom, Zhixiong Lin, Brian K Radak, et al.
Journal of Chemical Theory and Computation
|
November 8, 2017
Constant-pH Molecular Dynamics Simulations for Large Biomolecular Systems
Brian K Radak, Christophe Chipot, Donghyuk Suh, et al.
Journal of Chemical Theory and Computation
|
August 3, 2017
A Multidimensional B-Spline Correction for Accurate Modeling Sugar Puckering in QM/MM Simulations
Ming Huang, Thakshila Dissanayake, Erich Kuechler, et al.
Journal of Chemical Theory and Computation
|
December 6, 2021
Precise Binding Free Energy Calculations for Multiple Molecules Using an Optimal Measurement Network of Pairwise Differences
Pengfei Li, Zhijie Li, Yu Wang, et al.
Journal of Chemical Information and Modeling
|
August 18, 2020
Boosting Free-Energy Perturbation Calculations with GPU-Accelerated NAMD
Haochuan Chen, Julio D C Maia, Brian K Radak, et al.
Journal of Chemical Theory and Computation
|
November 19, 2015
Characterization of the three-dimensional free energy manifold for the uracil ribonucleoside from asynchronous replica exchange simulations
Brian K Radak, Melissa Romanus, Tai-Sung Lee, et al.
Methods in Enzymology
|
March 2, 2015
Multiscale methods for computational RNA enzymology
Maria T Panteva, Thakshila Dissanayake, Haoyuan Chen, et al.
Page
of 3
Search research articles
Search
Showing results (11-20 of 25) with videos related to
Sort By:
Page
of 3
Journal of Chemical Theory and Computation
|
February 8, 2014
Roadmaps through free energy landscapes calculated using the multi-dimensional vFEP approach
Tai-Sung Lee, Brian K Radak, Ming Huang, et al.
Journal of Chemical Theory and Computation
|
November 11, 2021
Fast Equilibration of Water between Buried Sites and the Bulk by Molecular Dynamics with Parallel Monte Carlo Water Moves on Graphical Processing Units
Ido Y Ben-Shalom, Charles Lin, Brian K Radak, et al.
Journal of Chemical Information and Modeling
|
June 17, 2020
Rigorous Free Energy Simulations in Virtual Screening
Zoe Cournia, Bryce K Allen, Thijs Beuming, et al.
Journal of Chemical Theory and Computation
|
November 18, 2020
Accounting for the Central Role of Interfacial Water in Protein-Ligand Binding Free Energy Calculations
Ido Y Ben-Shalom, Zhixiong Lin, Brian K Radak, et al.
Journal of Chemical Theory and Computation
|
November 8, 2017
Constant-pH Molecular Dynamics Simulations for Large Biomolecular Systems
Brian K Radak, Christophe Chipot, Donghyuk Suh, et al.
Journal of Chemical Theory and Computation
|
August 3, 2017
A Multidimensional B-Spline Correction for Accurate Modeling Sugar Puckering in QM/MM Simulations
Ming Huang, Thakshila Dissanayake, Erich Kuechler, et al.
Journal of Chemical Theory and Computation
|
December 6, 2021
Precise Binding Free Energy Calculations for Multiple Molecules Using an Optimal Measurement Network of Pairwise Differences
Pengfei Li, Zhijie Li, Yu Wang, et al.
Journal of Chemical Information and Modeling
|
August 18, 2020
Boosting Free-Energy Perturbation Calculations with GPU-Accelerated NAMD
Haochuan Chen, Julio D C Maia, Brian K Radak, et al.
Journal of Chemical Theory and Computation
|
November 19, 2015
Characterization of the three-dimensional free energy manifold for the uracil ribonucleoside from asynchronous replica exchange simulations
Brian K Radak, Melissa Romanus, Tai-Sung Lee, et al.
Methods in Enzymology
|
March 2, 2015
Multiscale methods for computational RNA enzymology
Maria T Panteva, Thakshila Dissanayake, Haoyuan Chen, et al.
Page
of 3