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H++ 3.0: automating pK prediction and the preparation of biomolecular structures for atomistic molecular modeling and simulations

The accuracy of atomistic biomolecular modeling and simulation studies depend on the accuracy of the input structures. Preparing these structures for an atomistic modeling task, such as molecular dynamics (MD) simulation, can involve the use of a variety of different tools for: correcting errors, ad...

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Detalhes bibliográficos
Main Authors: Anandakrishnan, Ramu, Aguilar, Boris, Onufriev, Alexey V.
Formato: Artigo
Idioma:Inglês
Publicado em: Oxford University Press 2012
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC3394296/
https://ncbi.nlm.nih.gov/pubmed/22570416
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1093/nar/gks375
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