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Journal of Chemical Theory and Computation
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June 25, 2016
Effects of a More Accurate Polarizable Hamiltonian on Polymorph Free Energies Computed Efficiently by Reweighting Point-Charge Potentials
Eric C Dybeck, Natalie P Schieber, Michael R Shirts
Journal of Computer-Aided Molecular Design
|
March 27, 2015
Guidelines for the analysis of free energy calculations
Pavel V Klimovich, Michael R Shirts, David L Mobley
Journal of Chemical Theory and Computation
|
November 19, 2015
Linear Basis Function Approach to Efficient Alchemical Free Energy Calculations. 1. Removal of Uncharged Atomic Sites
Levi N Naden, Tri T Pham, Michael R Shirts
The Journal of Chemical Physics
|
September 24, 2018
Uncertainty quantification confirms unreliable extrapolation toward high pressures for united-atom Mie <i>λ</i>-6 force field
Richard A Messerly, Michael R Shirts, Andrei F Kazakov
The Journal of Physical Chemistry. B
|
August 28, 2012
Configurational preferences of arylamide α-helix mimetics via alchemical free energy calculations of relative binding affinities
Jonathan C Fuller, Richard M Jackson, Michael R Shirts
The Journal of Physical Chemistry. B
|
August 14, 2020
Statistical Inference of Transport Mechanisms and Long Time Scale Behavior from Time Series of Solute Trajectories in Nanostructured Membranes
Benjamin J Coscia, Christopher P Calderon, Michael R Shirts
Journal of Chemical Theory and Computation
|
January 2, 2025
Multiple Topology Replica Exchange of Expanded Ensembles for Multidimensional Alchemical Calculations
Anika J Friedman, Wei-Tse Hsu, Michael R Shirts
Biophysical Journal
|
February 15, 2024
Coiled-coil domains are sufficient to drive liquid-liquid phase separation in protein models
Dominique A Ramirez, Loren E Hough, Michael R Shirts
The Journal of Chemical Physics
|
April 16, 2018
Using reweighting and free energy surface interpolation to predict solid-solid phase diagrams
Natalie P Schieber, Eric C Dybeck, Michael R Shirts
Journal of Chemical Theory and Computation
|
May 5, 2018
Configuration-Sampling-Based Surrogate Models for Rapid Parameterization of Non-Bonded Interactions
Richard A Messerly, S Mostafa Razavi, Michael R Shirts
Page
of 11
Search research articles
Search
Showing results (31-40 of 109) with videos related to
Sort By:
Page
of 11
Journal of Chemical Theory and Computation
|
June 25, 2016
Effects of a More Accurate Polarizable Hamiltonian on Polymorph Free Energies Computed Efficiently by Reweighting Point-Charge Potentials
Eric C Dybeck, Natalie P Schieber, Michael R Shirts
Journal of Computer-Aided Molecular Design
|
March 27, 2015
Guidelines for the analysis of free energy calculations
Pavel V Klimovich, Michael R Shirts, David L Mobley
Journal of Chemical Theory and Computation
|
November 19, 2015
Linear Basis Function Approach to Efficient Alchemical Free Energy Calculations. 1. Removal of Uncharged Atomic Sites
Levi N Naden, Tri T Pham, Michael R Shirts
The Journal of Chemical Physics
|
September 24, 2018
Uncertainty quantification confirms unreliable extrapolation toward high pressures for united-atom Mie <i>λ</i>-6 force field
Richard A Messerly, Michael R Shirts, Andrei F Kazakov
The Journal of Physical Chemistry. B
|
August 28, 2012
Configurational preferences of arylamide α-helix mimetics via alchemical free energy calculations of relative binding affinities
Jonathan C Fuller, Richard M Jackson, Michael R Shirts
The Journal of Physical Chemistry. B
|
August 14, 2020
Statistical Inference of Transport Mechanisms and Long Time Scale Behavior from Time Series of Solute Trajectories in Nanostructured Membranes
Benjamin J Coscia, Christopher P Calderon, Michael R Shirts
Journal of Chemical Theory and Computation
|
January 2, 2025
Multiple Topology Replica Exchange of Expanded Ensembles for Multidimensional Alchemical Calculations
Anika J Friedman, Wei-Tse Hsu, Michael R Shirts
Biophysical Journal
|
February 15, 2024
Coiled-coil domains are sufficient to drive liquid-liquid phase separation in protein models
Dominique A Ramirez, Loren E Hough, Michael R Shirts
The Journal of Chemical Physics
|
April 16, 2018
Using reweighting and free energy surface interpolation to predict solid-solid phase diagrams
Natalie P Schieber, Eric C Dybeck, Michael R Shirts
Journal of Chemical Theory and Computation
|
May 5, 2018
Configuration-Sampling-Based Surrogate Models for Rapid Parameterization of Non-Bonded Interactions
Richard A Messerly, S Mostafa Razavi, Michael R Shirts
Page
of 11