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Computing the Free Energy along a Reaction Coordinate Using Rigid Body Dynamics
[Image: see text] The calculations of potential of mean force along complex chemical reactions or rare events pathways are of great interest because of their importance for many areas in chemistry, molecular biology, and material science. The major difficulty for free energy calculations comes from...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American
Chemical Society
2014
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4196739/ https://www.ncbi.nlm.nih.gov/pubmed/25328492 http://dx.doi.org/10.1021/ct500342h |