3 papers
physics.bio-ph2026
Improving sampling of binding free energy differences between covalently bound ligands in alternate binding pockets using MT-REXEE
Anika J. Friedman, Jerome M. Fox, Michael R. Shirts
The primary limitation for the application of alchemical free energy methods to a wider variety of complex molecular systems is achieving reasonable sampling. Flexible binding comp…
cond-mat.soft2025
Local ion environment in polyamide membranes revealed by molecular dynamics
Nathanael S. Schwindt, Anthony P. Straub, Michael F. Toney +1
In reverse osmosis (RO) and nanofiltration (NF) membranes, the polymer structure and interactions with solvent and solutes dictate the permeability and selectivity. However, these…
cond-mat.mes-hall2025
Molecular details and free energy barriers of ion de-coordination at elevated salinity and pressure and their consequences for membrane separations
Nathanael S. Schwindt, Razi Epsztein, Anthony P. Straub +2
Ion dehydration has been hypothesized to strongly influence separation performance in membrane systems and ion transport in nanoscale channels. However, the molecular details of io…