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The Journal of Chemical Physics
|
December 3, 2008
Statistically optimal analysis of samples from multiple equilibrium states
Michael R Shirts, John D Chodera
Journal of Chemical Theory and Computation
|
July 15, 2024
Replica Exchange of Expanded Ensembles: A Generalized Ensemble Approach with Enhanced Flexibility and Parallelizability
Wei-Tse Hsu, Michael R Shirts
Journal of Chemical Theory and Computation
|
November 18, 2015
Linear basis function approach to efficient alchemical free energy calculations. 2. Inserting and deleting particles with coulombic interactions
Levi N Naden, Michael R Shirts
Journal of Chemical Theory and Computation
|
September 3, 2020
Statistical Mechanical Approximations to More Efficiently Determine Polymorph Free Energy Differences for Small Organic Molecules
Nathan S Abraham, Michael R Shirts
Methods in Molecular Biology (Clifton, N.J.)
|
October 5, 2012
An introduction to best practices in free energy calculations
Michael R Shirts, David L Mobley
The Journal of Chemical Physics
|
July 27, 2011
Identifying low variance pathways for free energy calculations of molecular transformations in solution phase
Tri T Pham, Michael R Shirts
The Journal of Chemical Physics
|
April 3, 2012
Optimal pairwise and non-pairwise alchemical pathways for free energy calculations of molecular transformation in solution phase
Tri T Pham, Michael R Shirts
Journal of Computer-Aided Molecular Design
|
March 11, 2014
Converging free energies of binding in cucurbit[7]uril and octa-acid host-guest systems from SAMPL4 using expanded ensemble simulations
Jacob I Monroe, Michael R Shirts
The Journal of Chemical Physics
|
April 26, 2005
Solvation free energies of amino acid side chain analogs for common molecular mechanics water models
Michael R Shirts, Vijay S Pande
Langmuir : the ACS Journal of Surfaces and Colloids
|
June 26, 2015
Identifying Differences and Similarities in Static and Dynamic Contact Angles between Nanoscale and Microscale Textured Surfaces Using Molecular Dynamics Simulations
Mitchell R Slovin, Michael R Shirts
Page
of 11
Search research articles
Search
Showing results (11-20 of 109) with videos related to
Sort By:
Page
of 11
The Journal of Chemical Physics
|
December 3, 2008
Statistically optimal analysis of samples from multiple equilibrium states
Michael R Shirts, John D Chodera
Journal of Chemical Theory and Computation
|
July 15, 2024
Replica Exchange of Expanded Ensembles: A Generalized Ensemble Approach with Enhanced Flexibility and Parallelizability
Wei-Tse Hsu, Michael R Shirts
Journal of Chemical Theory and Computation
|
November 18, 2015
Linear basis function approach to efficient alchemical free energy calculations. 2. Inserting and deleting particles with coulombic interactions
Levi N Naden, Michael R Shirts
Journal of Chemical Theory and Computation
|
September 3, 2020
Statistical Mechanical Approximations to More Efficiently Determine Polymorph Free Energy Differences for Small Organic Molecules
Nathan S Abraham, Michael R Shirts
Methods in Molecular Biology (Clifton, N.J.)
|
October 5, 2012
An introduction to best practices in free energy calculations
Michael R Shirts, David L Mobley
The Journal of Chemical Physics
|
July 27, 2011
Identifying low variance pathways for free energy calculations of molecular transformations in solution phase
Tri T Pham, Michael R Shirts
The Journal of Chemical Physics
|
April 3, 2012
Optimal pairwise and non-pairwise alchemical pathways for free energy calculations of molecular transformation in solution phase
Tri T Pham, Michael R Shirts
Journal of Computer-Aided Molecular Design
|
March 11, 2014
Converging free energies of binding in cucurbit[7]uril and octa-acid host-guest systems from SAMPL4 using expanded ensemble simulations
Jacob I Monroe, Michael R Shirts
The Journal of Chemical Physics
|
April 26, 2005
Solvation free energies of amino acid side chain analogs for common molecular mechanics water models
Michael R Shirts, Vijay S Pande
Langmuir : the ACS Journal of Surfaces and Colloids
|
June 26, 2015
Identifying Differences and Similarities in Static and Dynamic Contact Angles between Nanoscale and Microscale Textured Surfaces Using Molecular Dynamics Simulations
Mitchell R Slovin, Michael R Shirts
Page
of 11