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A dynamic data structure for flexible molecular maintenance and informatics
Motivation: We present the ‘Dynamic Packing Grid’ (DPG), a neighborhood data structure for maintaining and manipulating flexible molecules and assemblies, for efficient computation of binding affinities in drug design or in molecular dynamics calculations. Results: DPG can efficiently maintain the m...
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| Main Authors: | , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Oxford University Press
2011
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3008647/ https://ncbi.nlm.nih.gov/pubmed/21115440 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1093/bioinformatics/btq627 |
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