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Biasing Potential Replica Exchange Multi-Site λ-Dynamics for Efficient Free Energy Calculations
Traditional free energy calculation methods are well known for their drawbacks in scalability and speed in converging results particularly for calculations with large perturbations. In the present work, we report on the development of biasing potential replica exchange multi-site λ-dynamics (BP-REX...
Gardado en:
| Publicado en: | J Chem Theory Comput |
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| Main Authors: | , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado: |
2015
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| Assuntos: | |
| Acceso en liña: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4731093/ https://ncbi.nlm.nih.gov/pubmed/26579773 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct500894k |
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