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Applying efficient implicit non-geometric constraints in alchemical free energy simulations

Several strategies have been developed for satisfying bond lengths, angle and other geometric constraints in molecular dynamics simulations. Advanced variations of alchemical free energy perturbation simulations, however, also require non-geometric constraints. In our recently developed Multi-Site λ...

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Detalles Bibliográficos
Main Authors: Knight, Jennifer L., Brooks, Charles L.
Formato: Artigo
Idioma:Inglês
Publicado: 2011
Assuntos:
Acceso en liña:https://ncbi.nlm.nih.gov/pmc/articles/PMC3196384/
https://ncbi.nlm.nih.gov/pubmed/21919014
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.21921
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