Free Energy, Enthalpy and Entropy from Implicit Solvent End-Point Simulations
نویسندگان
چکیده
منابع مشابه
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 simulation snapshots the difficulties related to free energy calculation are ultimately related to t...
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ژورنال
عنوان ژورنال: Frontiers in Molecular Biosciences
سال: 2018
ISSN: 2296-889X
DOI: 10.3389/fmolb.2018.00011