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Improving the Efficiency of Free Energy Calculations in the Amber Molecular Dynamics Package
Alchemical transformations are widely used methods to calculate free energies. Amber has traditionally included support for alchemical transformations as part of the sander molecular dynamics (MD) engine. Here we describe the implementation of a more efficient approach to alchemical transformations...
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| Main Authors: | , , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2013
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3811123/ https://ncbi.nlm.nih.gov/pubmed/24185531 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct400340s |
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