Journal
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES
Volume 43, Issue 4, Pages 1186-1191Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ci0340557
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A new stochastic algorithm for conformational sampling is described. The algorithm generates molecular conformations that are consistent with a set of geometric constraints, which include interatomic distance bounds and chiral volumes derived from the molecular connectivity table. The algorithm repeatedly selects individual geometric constraints at random and updates the respective atomic coordinates toward satisfying the chosen constraint. When compared to a conventional distance geometry algorithm based on the same set of geometric constraints, our method is faster and generates conformations that are more diverse and more energetically favorable.
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