✦ LIBER ✦

Evaluation of moment statistics for molecular modeling

✍ Scribed by Kenny B. Lipkowitz; Michael A. Peterson

Publisher: John Wiley and Sons
Year: 1995
Tongue: English
Weight: 935 KB
Volume: 16
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540160304

No coin nor oath required. For personal study only.

✦ Synopsis

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.

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