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231223s2007 xx ||||| 00| ||eng c |
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|a (NLM)17299775
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|a DE-627
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|e rakwb
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| 041 |
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|a eng
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| 100 |
1 |
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|a Zhu, Fangqiang
|e verfasserin
|4 aut
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| 245 |
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|a Self-organizing superimposition algorithm for conformational sampling
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| 264 |
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|c 2007
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| 336 |
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|a Text
|b txt
|2 rdacontent
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| 337 |
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|a ohne Hilfsmittel zu benutzen
|b n
|2 rdamedia
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| 338 |
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|a Band
|b nc
|2 rdacarrier
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| 500 |
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|a Date Completed 04.05.2007
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|a Date Revised 28.03.2007
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|a published: Print
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|a Citation Status MEDLINE
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| 520 |
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|a 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 adjust the positions of the atoms, thereby gradually refining the conformation of the molecule. Combined with pair-wise adjustments of the atoms to resolve steric clashes, conformations that satisfy all geometric constraints can be generated from this procedure. The algorithm is demonstrated to achieve good performance and promises potential applications on more challenging modeling problems
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|a Journal Article
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|a Agrafiotis, Dimitris K
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 28(2007), 7 vom: 15. Mai, Seite 1234-9
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:28
|g year:2007
|g number:7
|g day:15
|g month:05
|g pages:1234-9
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