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Automation of the CHARMM General Force Field (CGenFF) I: bond perception and atom typing

Molecular mechanics force fields are widely used in computer-aided drug design for the study of drug-like molecules alone or interacting with biological systems. In simulations involving biological macromolecules, the biological part is typically represented by a specialized biomolecular force field...

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Detalhes bibliográficos
Main Authors: Vanommeslaeghe, K., MacKerell, A. D.
Formato: Artigo
Idioma:Inglês
Publicado em: 2012
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC3528824/
https://ncbi.nlm.nih.gov/pubmed/23146088
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ci300363c
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