free energy, enthalpy and entropy from implicit solvent end-point simulations

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ID: 165519
2018
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Abstract
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 the calculation of the entropy of the system and in particular of the solvent entropy. In the last two decades implicit solvent models have been used to circumvent the problem and to take into account solvent entropy implicitly in the solvation terms. More recently outstanding advancement in both implicit solvent models and in entropy calculations are making the goal of free energy estimation from end-point simulations more feasible than ever before. We review briefly the basic theory and discuss the advancements in light of practical applications.
Reference Key
fogolari2018frontiersfree Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors ;Federico Fogolari;Federico Fogolari;Alessandra Corazza;Alessandra Corazza;Gennaro Esposito;Gennaro Esposito;Gennaro Esposito
Journal biopsychosocial medicine
Year 2018
DOI
10.3389/fmolb.2018.00011
URL
http://journal.frontiersin.org/article/10.3389/fmolb.2018.00011/full
Keywords
molecular dynamics simulations free energy entropy enthalpy

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