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Free Energy, Enthalpy and Entropy from Implicit Solvent End-Point Simulations

Free energy is the key quantity to describe the thermodynamics of biological systems. In this perspective we consider the calculation of free energy, enthalpy and entropy from end-point molecular dynamics simulations. Since the enthalpy may be calculated as the ensemble average over equilibrated sim...

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Detalles Bibliográficos
Autores principales:	Fogolari, Federico, Corazza, Alessandra, Esposito, Gennaro
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Frontiers Media S.A. 2018
Materias:	Molecular Biosciences
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5809407/ https://www.ncbi.nlm.nih.gov/pubmed/29473043 http://dx.doi.org/10.3389/fmolb.2018.00011

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