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Conformational Sampling by Self-Organization

✍ Scribed by Xu, H.; Izrailev, S.; Agrafiotis, D.K.


Book ID
120934322
Publisher
American Chemical Society
Year
2003
Tongue
English
Weight
294 KB
Volume
43
Category
Article
ISSN
0095-2338

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## Abstract A novel self‐organizing algorithm for conformational sampling is introduced, in which precomputed conformations of rigid fragments are used as templates to enforce the desired geometry. Starting from completely random coordinates, the algorithm repeatedly superimposes the templates to a