Biomolecular Solvation Structure Revealed by Molecular Dynamics Simulations

Wall, ME; Calabro, G; Bayly, CI; Mobley, DL; Warren, GL

Wall, ME (reprint author), Los Alamos Natl Lab, Comp Computat & Stat Sci Div, Mail Stop B256, Los Alamos, NM 87545 USA.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2019; 141 (11): 4711

Abstract

To compare ordered water positions from experiment with those from molecular dynamics (MD) simulations, a number of MD models of water structure in cr......

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