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Updated: Nov 21, 2025

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
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Molecular Recognition and Self-Organization in Life Phenomena Studied by a Statistical Mechanics of Molecular

Masatake Sugita1, Itaru Onishi2, Masayuki Irisa2

  • 1Department of Computer Science, School of Computing, Tokyo Institute of Technology, W8-76, 2-12-1, Ookayama Meguro-ku, Tokyo 152-8550, Japan.

Molecules (Basel, Switzerland)
|January 12, 2021
PubMed

Keywords:
RISM/3D-RISM theorydrug screeningenzymatic reactionfluctuationmolecular recognitionproteinselective ion bindingself-organizationsolvationwater

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