A new approach to probing conformational space with molecular mechanics: Random incremental pulse search

Journal Article · Wed Jun 07 04:00:00 EDT 1989 · Journal of the American Chemical Society; (USA)

DOI:https://doi.org/10.1021/ja00194a034· OSTI ID:7072470

Ferguson, D M; Raber, D J ^[1]

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1. Univ. of South Florida, Tampa (USA)

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.

• OSTI ID: 7072470
• Journal Information: Journal of the American Chemical Society; (USA), Journal Name: Journal of the American Chemical Society; (USA) Vol. 111:12; ISSN 0002-7863; ISSN JACSA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400000* -- Chemistry
400200 -- Inorganic
Organic
& Physical Chemistry
99 GENERAL AND MISCELLANEOUS
990200 -- Mathematics & Computers
ALKANES
CALCULATION METHODS
CONFORMATIONAL CHANGES
CYCLOALKANES
ENERGY
HYDROCARBONS
MATHEMATICAL MODELS
MOLECULAR MODELS
MONTE CARLO METHOD
ORGANIC COMPOUNDS
POTENTIAL ENERGY