The combinatorial distance geometry method for the calculation of molecular conformation. II. Sample problems and computational statistics |
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| Authors: | T F Havel G M Crippen I D Kuntz J M Blaney |
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| Affiliation: | Group in Biophysics, University of California, Berkeley, California 94720, U.S.A.;Department of Chemistry, Texas A & M University, College Station, Texas 77843, U.S.A.;Department of Pharmaceutical Chemistry, University of California, San Francisco, California 94143, U.S.A. |
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| Abstract: | The performance of a branch and bound algorithm for molecular energy minimization is evaluated on a variety of test problems. Although not at present efficient enough for use in most practical situations, we show that it has distinct advantages over more conventional methods of global minimization. In addition, this study illustrates the technique on which the present algorithm is based, and the problems which must be overcome in developing an efficient algorithm based on similar principles. |
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| Keywords: | To whom correspondence should be addressed |
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