Conformational free energies of methyl-alpha-L-iduronic and methyl-beta-D-glucuronic acids in water.

Abstract

We present a simulation protocol that allows for efficient sampling of the degrees of freedom of a solute in explicit solvent. The protocol involves using a nonequilibrium umbrella sampling method, in this case, the recently developed adaptively biased molecular dynamics method, to compute an approximate free energy for the slow modes of the solute in… (More)
DOI: 10.1063/1.3355621

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