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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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Podrobná bibliografie
Hlavní autoři: Dolinsky, Todd J., Czodrowski, Paul, Li, Hui, Nielsen, Jens E., Jensen, Jan H., Klebe, Gerhard, Baker, Nathan A.
Médium: Artigo
Jazyk:Inglês
Vydáno: Oxford University Press 2007
Témata:
On-line přístup: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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