Universität zu Köln

Nikitin, Alexei ORCID: 0000-0001-5634-2227, Milchevskaya, Vladislava ORCID: 0000-0002-4350-8424 and Lyubartsev, Alexander ORCID: 0000-0002-9390-5719 (2021). To the fast calculation of the solvation free energy. Combining expanded ensembles with L2MC. J. Comput. Chem., 42 (11). S. 787 - 793. HOBOKEN: WILEY. ISSN 1096-987X

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Abstract

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.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Nikitin, Alexei UNSPECIFIED orcid.org/0000-0001-5634-2227 UNSPECIFIED Milchevskaya, Vladislava UNSPECIFIED orcid.org/0000-0002-4350-8424 UNSPECIFIED Lyubartsev, Alexander UNSPECIFIED orcid.org/0000-0002-9390-5719 UNSPECIFIED
URN:	urn:nbn:de:hbz:38-582510
DOI:	10.1002/jcc.26498
Journal or Publication Title:	J. Comput. Chem.
Volume:	42
Number:	11
Page Range:	S. 787 - 793
Date:	2021
Publisher:	WILEY
Place of Publication:	HOBOKEN
ISSN:	1096-987X
Language:	English
Faculty:	Unspecified
Divisions:	Unspecified
Subjects:	no entry
Uncontrolled Keywords:	Keywords Language Chemistry, Multidisciplinary Multiple languages
URI:	http://kups.ub.uni-koeln.de/id/eprint/58251