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- W2150147881 abstract "Abstract A computational method for finding different molecular conformations of organic molecules is described. The method is based on Allinger's MM2 (MMP2) force-field program where DRIVER subroutine was supplemented by Monte Carlo type routine for generation of new conformations by random variation of the randomly selected torsional angles. The method works in two directions: conformational search (using torsional or energetic criteria) providing conformational geometries, energies and molar fractions, and search for global minimum using simulated annealing procedure. The use of “temperature shaking” procedure facilitates escape from deep local minima. The method works for open chain as well as for cyclic molecules of any size acceptable by MM2 (MMP2) program. It has been tested by searching conformational space for several acyclic and cyclic (medium- and large- ring) molecules." @default.
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- W2150147881 date "1995-06-01" @default.
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- W2150147881 title "Searching conformational space with molecular mechanics method. Dihedral angle random increment search" @default.
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- W2150147881 doi "https://doi.org/10.1016/0040-4020(95)00312-v" @default.
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