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Accelerated weight histogram method for exploring free energy landscapes
KTH, School of Engineering Sciences (SCI), Theoretical Physics, Theoretical & Computational Biophysics.
KTH, School of Engineering Sciences (SCI), Theoretical Physics, Statistical Physics.ORCID iD: 0000-0002-9881-7857
KTH, School of Engineering Sciences (SCI), Theoretical Physics, Theoretical & Computational Biophysics.ORCID iD: 0000-0002-7498-7763
2014 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 141, no 4, 044110- p.Article in journal (Refereed) Published
Abstract [en]

Calculating free energies is an important and notoriously difficult task for molecular simulations. The rapid increase in computational power has made it possible to probe increasingly complex systems, yet extracting accurate free energies from these simulations remains a major challenge. Fully exploring the free energy landscape of, say, a biological macromolecule typically requires sampling large conformational changes and slow transitions. Often, the only feasible way to study such a system is to simulate it using an enhanced sampling method. The accelerated weight histogram (AWH) method is a new, efficient extended ensemble sampling technique which adaptively biases the simulation to promote exploration of the free energy landscape. The AWH method uses a probability weight histogram which allows for efficient free energy updates and results in an easy discretization procedure. A major advantage of the method is its general formulation, making it a powerful platform for developing further extensions and analyzing its relation to already existing methods. Here, we demonstrate its efficiency and general applicability by calculating the potential of mean force along a reaction coordinate for both a single dimension and multiple dimensions. We make use of a non-uniform, free energy dependent target distribution in reaction coordinate space so that computational efforts are not wasted on physically irrelevant regions. We present numerical results for molecular dynamics simulations of lithium acetate in solution and chignolin, a 10-residue long peptide that folds into a beta-hairpin. We further present practical guidelines for setting up and running an AWH simulation.

Place, publisher, year, edition, pages
2014. Vol. 141, no 4, 044110- p.
Keyword [en]
Ensemble Monte-Carlo, Molecular-Dynamics, Multicanonical Ensemble, Force-Field, Protein, Simulation, Systems, Distributions, Transitions, Chignolin
National Category
URN: urn:nbn:se:kth:diva-151349DOI: 10.1063/1.4890371ISI: 000340712200018ScopusID: 2-s2.0-84905648018OAI: diva2:748353
EU, European Research Council, 258980

QC 20140919

Available from: 2014-09-19 Created: 2014-09-18 Last updated: 2014-09-19Bibliographically approved

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