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To the fast calculation of the solvation free energy. Combining expanded ensembles with L2MC
Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).ORCID iD: 0000-0002-9390-5719
Number of Authors: 32021 (English)In: Journal of Computational Chemistry, ISSN 0192-8651, E-ISSN 1096-987X, Vol. 42, no 11, p. 787-792Article in journal (Refereed) Published
Abstract [en]

A more efficient version of the Expanded Ensembles method for calculation of free energy in molecular-mechanical simulations is proposed. The method is based on the Horowitz L2MC approach to accelerate movement along the alchemical coordinate. It is possible to achieve the same efficiency of the algorithm both with the optimal number of windows and with a larger number of them compared to the original algorithm. Since the optimal number of windows is unknown a priory, the proposed algorithm is more robust than the traditional one. We can choose the number of windows in excess and do not worry about the loss of efficiency. We illustrate the method's efficiency with the computation of the hydration free energies of pyridine and water.

Place, publisher, year, edition, pages
2021. Vol. 42, no 11, p. 787-792
Keywords [en]
algorithm, expanded ensembles, free energy, molecular dynamics, Monte Carlo
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:su:diva-192455DOI: 10.1002/jcc.26498ISI: 000620326900001PubMedID: 33618426OAI: oai:DiVA.org:su-192455DiVA, id: diva2:1546554
Available from: 2021-04-22 Created: 2021-04-22 Last updated: 2022-02-25Bibliographically approved

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Nikitin, AlexeiLyubartsev, Alexander P.

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