A New Approach to Probing Conformational Space with Molecular Mechanics: Random Incremental Pulse Search

David M. Ferguson, Douglas J. Raber

Research output: Contribution to journalArticlepeer-review

180 Scopus citations

Abstract

A computational method is described that permits reliable searching for different molecular conformations. A Monte Carlo type routine is employed to randomly search the potential energy surface for a given molecule, and Allinger's MM2 force field is employed for energy calculations and minimizations. The method has two modes of operation: conformational search (by torsional or energetic criterion) and global minimum location. The Monte Carlo type routine, called random incremental pulse search (Rips), logically couples the benefits of random searching with those of analytical minimization. The method has been tested by searching conformational space for a series of cycloalkanes. All conformational families and minimum-energy structures are reliably located in each case.

Original languageEnglish (US)
Pages (from-to)4371-4378
Number of pages8
JournalJournal of the American Chemical Society
Volume111
Issue number12
DOIs
StatePublished - Jun 1989

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