Jump to main content
Jump to site search

Issue 9, 2006
Previous Article Next Article

Hybrid integral equation/simulation model for enhancing free energy computations

Author affiliations

Abstract

Integral equation theory is used for extrapolating free energy data from molecular simulations of a reference state with respect to a modification of the interaction potential. The methodology is applied to the correction of artefacts arising from potential shifting and truncation. Corrective contributions for the hydration free energy with respect to the full potential are analysed for the case that both the solute–solvent as well as the solventsolvent potentials are truncated and modified by a shifted-force term, reaching beyond the range of the dielectric continuum approximation and simple long-range correction expressions. The model systems argon in water and pure water are used as examples for apolar and polar solutes, revealing significant correction contributions even for the short-ranged dispersive interactions and the magnitude of solute–solvent and solventsolvent components. In comparison with simulation-based extrapolation techniques the integral equation method is shown to be capable of quantitatively predicting truncation artefacts at negligible computational overhead.

Graphical abstract: Hybrid integral equation/simulation model for enhancing free energy computations

Back to tab navigation

Publication details

The article was received on 06 Oct 2005, accepted on 15 Dec 2005 and first published on 04 Jan 2006


Article type: Paper
DOI: 10.1039/B514185K
Citation: Phys. Chem. Chem. Phys., 2006,8, 1086-1095

  •   Request permissions

    Hybrid integral equation/simulation model for enhancing free energy computations

    B. Schilling, J. Brickmann and S. M. Kast, Phys. Chem. Chem. Phys., 2006, 8, 1086
    DOI: 10.1039/B514185K

Search articles by author

Spotlight

Advertisements