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3D Molecular Theory of Solvation Coupled with MD for Nanomedical Sciences

Kovalenko A., National Institute for Nanotechnology, CA

We have coupled the statistical-mechanical, molecular theory of solvation (a.k.a. 3D-RISM-KH) with molecular dynamics (MD) simulation in the Amber molecular dynamics package to contract solvent degrees of freedom. This included a number of accelerating schemes [...]