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Origin of parameter degeneracy and molecular shape relationships in geometric-flow calculations of solvation free energies

Implicit solvent models are important tools for calculating solvation free energies for chemical and biophysical studies since they require fewer computational resources but can achieve accuracy comparable to that of explicit-solvent models. In past papers, geometric flow-based solvation models have...

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Autors principals: Daily, Michael D., Chun, Jaehun, Heredia-Langner, Alejandro, Wei, Guowei, Baker, Nathan A.
Format: Artigo
Idioma:Inglês
Publicat: AIP Publishing LLC 2013
Matèries:
Accés en línia:https://ncbi.nlm.nih.gov/pmc/articles/PMC3862591/
https://ncbi.nlm.nih.gov/pubmed/24289345
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.4832900
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