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Methods in Molecular Biology (Clifton, N.J.)
|
December 21, 2011
Best practices in free energy calculations for drug design
Michael R Shirts
Journal of Chemical Theory and Computation
|
November 21, 2015
Simple Quantitative Tests to Validate Sampling from Thermodynamic Ensembles
Michael R Shirts
The Journal of Chemical Physics
|
April 26, 2013
Multistate reweighting and configuration mapping together accelerate the efficiency of thermodynamic calculations as a function of molecular geometry by orders of magnitude
Himanshu Paliwal, Michael R Shirts
Journal of Chemical Theory and Computation
|
November 25, 2015
A Benchmark Test Set for Alchemical Free Energy Transformations and Its Use to Quantify Error in Common Free Energy Methods
Himanshu Paliwal, Michael R Shirts
Journal of Chemical Theory and Computation
|
November 20, 2015
Using Multistate Reweighting to Rapidly and Efficiently Explore Molecular Simulation Parameters Space for Nonbonded Interactions
Himanshu Paliwal, Michael R Shirts
Journal of Chemical Theory and Computation
|
September 16, 2025
GOPAL: A Water Model with Improved Thermodynamic Properties over a Large Pressure and Temperature Range Optimized Using Multistate Reweighting and Configuration Space Mapping
Himanshu Paliwal, 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 Physical Chemistry. B
|
June 28, 2019
Chemically Selective Transport in a Cross-Linked H<sub>II</sub> Phase Lyotropic Liquid Crystal Membrane
Benjamin J Coscia, Michael R Shirts
Page
of 11
Search research articles
Search
Showing results (1-10 of 109) with videos related to
Sort By:
Page
of 11
Methods in Molecular Biology (Clifton, N.J.)
|
December 21, 2011
Best practices in free energy calculations for drug design
Michael R Shirts
Journal of Chemical Theory and Computation
|
November 21, 2015
Simple Quantitative Tests to Validate Sampling from Thermodynamic Ensembles
Michael R Shirts
The Journal of Chemical Physics
|
April 26, 2013
Multistate reweighting and configuration mapping together accelerate the efficiency of thermodynamic calculations as a function of molecular geometry by orders of magnitude
Himanshu Paliwal, Michael R Shirts
Journal of Chemical Theory and Computation
|
November 25, 2015
A Benchmark Test Set for Alchemical Free Energy Transformations and Its Use to Quantify Error in Common Free Energy Methods
Himanshu Paliwal, Michael R Shirts
Journal of Chemical Theory and Computation
|
November 20, 2015
Using Multistate Reweighting to Rapidly and Efficiently Explore Molecular Simulation Parameters Space for Nonbonded Interactions
Himanshu Paliwal, Michael R Shirts
Journal of Chemical Theory and Computation
|
September 16, 2025
GOPAL: A Water Model with Improved Thermodynamic Properties over a Large Pressure and Temperature Range Optimized Using Multistate Reweighting and Configuration Space Mapping
Himanshu Paliwal, 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 Physical Chemistry. B
|
June 28, 2019
Chemically Selective Transport in a Cross-Linked H<sub>II</sub> Phase Lyotropic Liquid Crystal Membrane
Benjamin J Coscia, Michael R Shirts
Page
of 11