Molecular conformations from distance matrices
Two algorithms are introduced that show exceptional promise in finding molecular conformations using distance geometry on nuclear magnetic resonance data. The first algorithm is a gradient version of the majorization algorithm from multidimensional scaling. The main contribution is a large decrease...
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| Veröffentlicht in: | Journal of computational chemistry 1993-01, Vol.14 (1), p.114-120 |
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| container_end_page | 120 |
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| container_issue | 1 |
| container_start_page | 114 |
| container_title | Journal of computational chemistry |
| container_volume | 14 |
| creator | Glunt, W. Hayden, T.L. Raydan, M. |
| description | Two algorithms are introduced that show exceptional promise in finding molecular conformations using distance geometry on nuclear magnetic resonance data. The first algorithm is a gradient version of the majorization algorithm from multidimensional scaling. The main contribution is a large decrease in CPU time. The second algorithm is an iterative algorithm between possible conformations obtained from the first algorithm and permissible data points near the configuration. These ideas are similar to alternating least squares or alternating projections on convex sets. The iterations significantly improve the conformation from the first algorithm when applied to the small peptide E. coli STh enterotoxin. © 1993 John Wiley & Sons, Inc. |
| doi_str_mv | 10.1002/jcc.540140115 |
| format | Article |
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Comput. Chem</addtitle><description>Two algorithms are introduced that show exceptional promise in finding molecular conformations using distance geometry on nuclear magnetic resonance data. The first algorithm is a gradient version of the majorization algorithm from multidimensional scaling. The main contribution is a large decrease in CPU time. The second algorithm is an iterative algorithm between possible conformations obtained from the first algorithm and permissible data points near the configuration. These ideas are similar to alternating least squares or alternating projections on convex sets. 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The iterations significantly improve the conformation from the first algorithm when applied to the small peptide E. coli STh enterotoxin. © 1993 John Wiley & Sons, Inc.</abstract><cop>New York</cop><pub>John Wiley & Sons, Inc</pub><doi>10.1002/jcc.540140115</doi><tpages>7</tpages></addata></record> |
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| identifier | ISSN: 0192-8651 |
| ispartof | Journal of computational chemistry, 1993-01, Vol.14 (1), p.114-120 |
| issn | 0192-8651 1096-987X |
| language | eng |
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| source | Wiley Blackwell Single Titles |
| subjects | Atomic and molecular physics Exact sciences and technology General molecular conformation and symmetry stereochemistry Molecular properties and interactions with photons Physics Properties of molecules and molecular ions |
| title | Molecular conformations from distance matrices |
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