Evaluation of moment statistics for molecular modeling | Zendy

Lipkowitz Kenny B. | Zendy; Peterson Michael A. | Zendy

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Evaluation of moment statistics for molecular modeling

Author(s) -

Lipkowitz Kenny B.,

Peterson Michael A.

Publication year - 1995

Publication title -

journal of computational chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.907

H-Index - 188

eISSN - 1096-987X

pISSN - 0192-8651

DOI - 10.1002/jcc.540160304

Subject(s) - moment (physics) , statistical physics , statistics , computer science , mathematics , physics , quantum mechanics

The concept of moment statistics for evaluating conformations of molecules derived from molecular dynamics simulations is presented. A comparison of the rigidity of tetralin with benzene and cyclohexane, the effect of “tooth thickness” in geared systems, the fluctional motion of a linear alkane, and the differences between dynamical motions of hydrogen‐bonded systems in gas versus solution phases were studied. The strengths and weaknesses of implementing moment statistics as a tool for data reduction are described. © 1995 by John Wiley & Sons, Inc.

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