Alchemical free energy calculations and umbrella sampling with local molecular field theory

Richard C. Remsing, John D. Weeks

Research output: Contribution to journalArticlepeer-review

3 Scopus citations

Abstract

Understanding the thermodynamic driving forces underlying any chemical process requires a description of the underlying free energy surface. However, computation of free energies is difficult, often requiring advanced sampling techniques. Moreover, these computations can be further complicated by the evaluation of any long-ranged interactions in the system of interest, such as Coulomb interactions in charged and polar media. Local molecular field theory is a promising approach to avoid many of the conceptual and computational difficulties associated with long-ranged interactions. We present frameworks for performing alchemical free energy calculations and non-Boltzmann sampling with local molecular field theory. We demonstrate that local molecular field theory can be used to perform these free energy calculations with accuracy comparable to traditional methodologies while eliminating the need for explicit treatment of long-ranged interactions in simulations.

Original languageEnglish (US)
Article number1840003
JournalJournal of Theoretical and Computational Chemistry
Volume17
Issue number3
DOIs
StatePublished - May 1 2018
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Computer Science Applications
  • Physical and Theoretical Chemistry
  • Computational Theory and Mathematics

Keywords

  • Density fluctuations
  • Hydrophobic effects
  • Mean field theory
  • Solvation

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