An Algorithm for Adaptive QC/MM Simulations

Field, MJ

Field, MJ (reprint author), Univ Grenoble 1, Dynamo Team, DYNAMOP Grp, CEA,CNRS,Inst Biol Struct,UMR5075, 71 Ave Martyrs,CS 10090, F-38044 Grenoble 9, France.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2017; 13 (5): 2342

Abstract

An algorithm is proposed for the simulation of molecular systems with hybrid quantum chemical (QC) and molecular mechanical (MM) potentials that permi......

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