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Simulations of water and hydrophobic hydration using a neural network potential
Alexander S. Lyons, Steven W. Rick
Using a neural network potential (ANI-1ccx) generated from quantum data on a large data set of molecules and pairs of molecules, isothermal, constant volume simulations demonstrate…
The role of attractive interactions in the dynamics of molecules in liquids
X. You, L. R. Pratt, S. W. Rick
The friction kernel (or memory function) characterizing single-molecule dynamics in strongly bound liquids exhibits two distinct relaxations with the longer time-scale relax…
Interfaces of Propylene Carbonate
Xinli You, Mangesh I. Chaudhari, Lawrence R. Pratt +3
Propylene carbonate (PC) wets graphite with a contact angle of 31 deg at ambient conditions. Molecular dynamics simulations agree with this contact angle after 40% reduction of the…
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…