Free Energy Calculations. The Long and Winding Gilded Road
Authors: Chipot C.1; Pearlman D.A.1
Source: Molecular Simulation, Volume 28, Number 1, 1 January 2002 , pp. 1-12(12)
Publisher: Taylor and Francis Ltd
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Abstract:
The fourth workshop on free energy calculations held at the Centre Européen de Calcul Atomique et Moléculaire (CECAM) in Lyon, last June 19-21, 2000, presented an opportunity for a critical look at the past successes and failures of simulations targeted at the estimation of free energies, and for a glimpse into their promising future. In an abridged historical background, the methodological milestones paving the road for today's free energy simulations are summarized. The continuing difficulties encountered when attempting to obtain accurate free energy estimates are then discussed, with an emphasis on the potential usefulness of such large-scale calculations in non-academic environments. Finally, current strategies for improving the reliability of free energy calculations, while at the same time making them more affordable (and thus more compatible with the constraints of the industrial environment) are discussed.Keywords: Free energy calculations; Statistical simulations; Errors, of calculated free energies; Convergence, of calculated free energies
Document Type: Research article
Affiliations:
1:
Equipe de chimie théorique, Institut nancéien de chimie moléculaire, UMR CNRS/UHP 7565, Université Henri Poincaré, BP 239, 54506 Vand
uvre-lès-Nancy cedex, Franceuvre-lès-Nancy cedex, France">
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