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Probing the force field sensitivity of entropy and enthalpy differences in organic polymorphs using classical potentials
Nathan S. Abraham, Marcus T. Hock, Michael R. Shirts
We evaluate the effectiveness of different classical potentials to predict the thermodynamics of a number of organic solid form polymorphs relative to experimentally reported value…
Best Practices for Alchemical Free Energy Calculations
Antonia S. J. S. Mey, Bryce Allen, Hannah E. Bruce Macdonald +11
Alchemical free energy calculations are a useful tool for predicting free energy differences associated with the transfer of molecules from one environment to another. The hallmark…
Statistical mechanical approximations to more efficiently determine polymorph free energy differences for small organic molecules
Nathan S. Abraham, Michael R. Shirts
Methods to efficiently determine the relative stability of polymorphs of organic crystals are highly desired in crystal structure predictions (CSPs). Current methodologies include…
Capturing Subdiffusive Solute Dynamics and Predicting Selectivity in Nanoscale Pores with Time Series Modeling
Benjamin J. Coscia, Michael R. Shirts
Mathematically modeling complex transport phenomena at the molecular level can be a powerful tool for identifying transport mechanisms and predicting macroscopic properties. We use…
Statistically optimal continuous free energy surfaces from biased simulations and multistate reweighting
Michael R. Shirts, Andrew L. Ferguson
Free energies as a function of a selected set of collective variables are commonly computed in molecular simulation and of significant value in understanding and engineering molecu…