KECSA-Movable Type Implicit Solvation Model (KMTISM)

Abstract

Computation of the solvation free energy for chemical and biological processes has long been of significant interest. The key challenges to effective solvation modeling center on the choice of potential function and configurational sampling. Herein, an energy sampling approach termed the “Movable Type” (MT) method, and a statistical energy function for… (More)
DOI: 10.1021/ct5007828

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