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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.