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

Federico Fogolari, Alessandra Corazza, Gennaro Esposito

Research output: Contribution to journalArticle

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.

Original languageEnglish (US)
Article number11
JournalFrontiers in Molecular Biosciences
Volume5
Issue numberFEB
DOIs
StatePublished - Feb 8 2018

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Entropy
Free energy
Enthalpy
Solvation
Biological systems
Molecular Dynamics Simulation
Thermodynamics
Molecular dynamics
Computer simulation

Keywords

  • Continuum solvent
  • Enthalpy
  • Entropy
  • Free energy
  • Implicit solvent
  • MM/GBSA
  • Molecular dynamics simulations

ASJC Scopus subject areas

  • Molecular Biology
  • Biochemistry
  • Biochemistry, Genetics and Molecular Biology (miscellaneous)

Cite this

Free energy, enthalpy and entropy from implicit solvent end-point simulations. / Fogolari, Federico; Corazza, Alessandra; Esposito, Gennaro.

In: Frontiers in Molecular Biosciences, Vol. 5, No. FEB, 11, 08.02.2018.

Research output: Contribution to journalArticle

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