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Automation of the CHARMM General Force Field (CGenFF) II: Assignment of bonded parameters and partial atomic charges

Molecular mechanics force fields are widely used in computer-aided drug design for the study of drug candidates interacting with biological systems. In these simulations, the biological part is typically represented by a specialized biomolecular force field, while the drug is represented by a matchi...

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Detalhes bibliográficos
Main Authors: Vanommeslaeghe, K., Raman, E. Prabhu, MacKerell, A. D.
Formato: Artigo
Idioma:Inglês
Publicado em: 2012
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC3528813/
https://ncbi.nlm.nih.gov/pubmed/23145473
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ci3003649
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