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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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| Main Authors: | , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2011
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| Assuntos: | |
| Acesso em linha: | 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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