Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 6, Issue 3, Pages 607-624Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ct900460m
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Funding
- Natural Sciences and Engineering Research Council (NSERC) of Canada
- National Research Council (NRC) of Canada
- University of Alberta
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We present the three-dimensional molecular theory of solvation (also known as 3D-RISM) coupled with molecular dynamics (MD) simulation by contracting solvent degrees of freedom, accelerated by extrapolating solvent-induced forces and applying them in large multiple time steps (up to 20 fs) to enable simulation of large biomolecules. The method has been implemented in the Amber molecular modeling package and is illustrated here on alanine-dipeptide and protein-G.
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