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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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Sonraí Bibleagrafaíochta
Main Authors: Knight, Jennifer L., Brooks, Charles L.
Formáid: Artigo
Teanga:Inglês
Foilsithe: 2011
Ábhair:
Rochtain Ar Líne: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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