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λ-Meta Dynamics Approach To Compute Absolute Solvation Free Energy
We present a new approach to combine λ dynamics with meta-dynamics (named λ-meta dynamics) to compute free energy surface with respect to λ. Particularly, the λ-meta dynamics method extends meta-dynamics to a single virtual variable λ, i.e., the coupling parameter between solute and solvent, to comp...
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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/PMC3652470/ https://ncbi.nlm.nih.gov/pubmed/23678385 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jz200808x |
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