✦ LIBER ✦

Efficient treatment of out-of-plane bend and improper torsion interactions in MM2, MM3, and MM4 molecular mechanics calculations

✍ Scribed by Tuzun, Robert E.; Noid, Donald W.; Sumpter, Bobby G.

Publisher: John Wiley and Sons
Year: 1997
Tongue: English
Weight: 152 KB
Volume: 18
Category: Article
ISSN: 0192-8651
DOI: 10.1002/(sici)1096-987x(19971115)18:14<1804::aid-jcc9>3.0.co;2-o

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✦ Synopsis

Simple and very efficient formulas are presented for four-body

Ž

. out-of-plane bend used in MM2 and MM3 force fields and improper torsion Ž . used in the MM4 force field internal coordinates and their first and second derivatives. The use of a small set of bend and stretch intermediates allows for order of magnitude decreases in calculation time for potential energies and their first and second derivatives, which are required in molecular mechanics calculations. The formulas are eminently suitable for use in molecular simulations of systems with complicated bond networks.