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Exact Relation between Potential of Mean Force and Free-Energy Profile
We apply concepts of covariant and contravariant vector space in differential geometry and general relativity to derive new, general, exact relations between potential of mean force and free-energy profile. These relations are immensely practical in free-energy simulations because a full Jacobian tr...
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| Main Authors: | , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2012
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3505112/ https://ncbi.nlm.nih.gov/pubmed/23185141 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct300392f |
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