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PDB2PQR: expanding and upgrading automated preparation of biomolecular structures for molecular simulations

Real-world observable physical and chemical characteristics are increasingly being calculated from the 3D structures of biomolecules. Methods for calculating pK(a) values, binding constants of ligands, and changes in protein stability are readily available, but often the limiting step in computation...

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Detalhes bibliográficos
Main Authors: Dolinsky, Todd J., Czodrowski, Paul, Li, Hui, Nielsen, Jens E., Jensen, Jan H., Klebe, Gerhard, Baker, Nathan A.
Formato: Artigo
Idioma:Inglês
Publicado em: Oxford University Press 2007
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC1933214/
https://ncbi.nlm.nih.gov/pubmed/17488841
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1093/nar/gkm276
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