Free Energy Calculations Based on Coupling Proximal Distribution Functions and Thermodynamic Cycles

Shu Ching Ou, Bernard Pettitt

Research output: Contribution to journalArticle

Abstract

Techniques to calculate the free energy changes of a system are very useful in the study of biophysical and biochemical properties. In practice, free energy changes can be described with thermodynamic cycles, and the free energy change of an individual process can be computed by sufficiently sampling the corresponding configurations. However, this is still time-consuming especially for large biomolecular systems. Previously, we have shown that by utilizing precomputed solute-solvent correlations, so-called proximal distribution functions (pDF), we are capable of reconstructing the solvent environment near solute atoms, thus estimating the solute-solvent interactions and solvation free energies of molecules. In this contribution, we apply the technique of pDF-reconstructions to calculate chemical potentials and use this information in thermodynamic cycles. This illustrates how free energy changes of nontrivial chemical processes in aqueous solution systems can be rapidly estimated.

Original languageEnglish (US)
JournalJournal of Chemical Theory and Computation
DOIs
StatePublished - Jan 1 2019

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thermodynamic cycles
Free energy
Distribution functions
distribution functions
free energy
Thermodynamics
cycles
solutes
Chemical potential
Information use
Solvation
solvation
estimating
sampling
Sampling
aqueous solutions
Atoms
Molecules
configurations
atoms

ASJC Scopus subject areas

  • Computer Science Applications
  • Physical and Theoretical Chemistry

Cite this

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