Programs in Physics & Physical Chemistry
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Programs in Physics & Physical Chemistry |
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| PROGRAM SUMMARY | ||
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| Manuscript Title: FRETsg: biomolecular structure model building from multiple FRET experiments. | ||
| Authors: G.F. Schroder, H. Grubmuller | ||
| Program title: FRETsg | ||
| Catalogue identifier: ADTU | ||
| Journal reference: Comput. Phys. Commun. 158(2004)150 | ||
| Programming language: Ansi C. | ||
| Computer: SGI-Octane, PENTIUM-II/III, Athlon-MP, DEC-Alpha. | ||
| Operating system: Unix, Linux, Windows98/NT/XP. | ||
| Keywords: Fluorescence resonance energy transfer, FRET, Protein structure, Structural fluctuations, Structure determination, Distance constraints, Molecular conformation, Biology, Molecular, Structure, Experiment. | ||
| Classification: 3, 16.1, 16.4. | ||
Nature of problem: Given an arbitrary number of distances distributions between an arbitrary number of points in three-dimensional space, find all configurations (set of coordinates) that obey the given distances. | ||
Solution method: Each distance is described by a harmonic potential. Starting from random initial configurations, their total energy is minimized by steepest descent. Fluctuations of positions are chosen to generate distance distribution widths that best fit the given values. |
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