1.2k citations · 2.2k across the 19 of their papers we have counts for
4 papers · 1 filter
Predicting reaction coordinates in energy landscapes with diffusion anisotropy
Pratyush Tiwary, B. J. Berne
We consider a range of model potentials with metastable states undergoing molecular dynamics coupled to a thermal bath in the high friction regime, and consider how the optimal rea…
Unraveling quantum mechanical effects in water using isotopic fractionation
Thomas E. Markland, B. J. Berne
When two phases of water are at equilibrium, the ratio of hydrogen isotopes in each is slightly altered due to their different phase affinities. This isotopic fractionation process…
On the calculation of diffusion coefficients in confined fluids and interfaces with an application to the liquid-vapor interface of water
Pu Liu, Edward Harder, B. J. Berne
We propose a general methodology for calculating the self-diffusion tensor from molecular dynamics for a liquid with a liquid-gas or liquid-solid interface. The standard method use…
Electrostatic potentials and free energies of solvation of polar and charged molecules
Gerhard Hummer, Lawrence R. Pratt, Angel E. Garcia +2
Theories of solvation free energies often involve electrostatic potentials at the position of a solute charge. Simulation calculations that apply cutoffs and periodic boundary cond…