Stochastic method for finding molecular conformations

Details Stochastic method for finding molecular conformations Stochastic method for finding molecular conformations

1988-03-25

1989-08-08

Lall, Parshotam S.

Boots, shoes, and leggings

434278, 436 8, 436183, G06F 1546, G01N 3300

Patent

active

048559318

ABSTRACT:
This is a stochastic method for determining the likely conformations of a molecule by starting with an initial molecular structure along with given atomic coordinate positions and defined bonds between atoms. Each of the atom's initial X, Y and Z coordinates are modified by the combination therewith of random numbers to create a new random coordinate position for each atom. A predetermined constraint is placed on the distance of each new coordinate from each initial coordinate. The steric energy of the reconfigured molecule is then calculated, stored and a new set of randon numbers combined with the atomic coordinates and the steric energy of the new structure calculated. The process is repeated until most, if not all, steric minima are detected and the structures associated therewith are determined.

REFERENCES:
patent: 4701838 (1987-10-01), Swinkels et al.
patent: 4704692 (1987-11-01), Ladner
Wiberg et al, "Application of Strain Energy Minimization to the Dynamics of Conformational Changes", Journal of Amer. Chem Soc., 94:24, Nov. 29, 1972, pp. 8426-8430.

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