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Journal of Chemical Theory and Computation|September 3, 2020
Statistical Mechanical Approximations to More Efficiently Determine Polymorph Free Energy Differences for Small Organic MoleculesNathan S Abraham, Michael R ShirtsJournal of Chemical Theory and Computation|October 4, 2018
Thermal Gradient Approach for the Quasi-harmonic Approximation and Its Application to Improved Treatment of Anisotropic ExpansionNathan S Abraham, Michael R ShirtsMethods in Molecular Biology (Clifton, N.J.)|December 21, 2011
Best practices in free energy calculations for drug designMichael R ShirtsJournal of Chemical Theory and Computation|November 21, 2015
Simple Quantitative Tests to Validate Sampling from Thermodynamic EnsemblesMichael R ShirtsThe 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 magnitudeHimanshu Paliwal, Michael R ShirtsJournal 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 MethodsHimanshu Paliwal, Michael R ShirtsJournal of Chemical Theory and Computation|November 20, 2015
Using Multistate Reweighting to Rapidly and Efficiently Explore Molecular Simulation Parameters Space for Nonbonded InteractionsHimanshu Paliwal, Michael R ShirtsJournal 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 MappingHimanshu Paliwal, Michael R ShirtsThe Journal of Physical Chemistry. B|June 28, 2019
Chemically Selective Transport in a Cross-Linked H<sub>II</sub> Phase Lyotropic Liquid Crystal MembraneBenjamin J Coscia, Michael R ShirtsThe Journal of Chemical Physics|May 3, 2019
Configurational mapping significantly increases the efficiency of solid-solid phase coexistence calculations via molecular dynamics: Determining the FCC-HCP coexistence line of Lennard-Jones particlesNatalie P Schieber, Michael R ShirtsPageof 12