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Binding Free Energies of Host-Guest Systems by Nonequilibrium Alchemical Simulations with Constrained Dynamics: Illustrative Calculations and Numerical Validation.

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Title: Binding Free Energies of Host-Guest Systems by Nonequilibrium Alchemical Simulations with Constrained Dynamics: Illustrative Calculations and Numerical Validation.
Authors: Giovannelli E; Dipartimento di Chimica, Università di Firenze , Via della Lastruccia 3, I-50019 Sesto Fiorentino, Italy., Cioni M; Dipartimento di Chimica, Università di Firenze , Via della Lastruccia 3, I-50019 Sesto Fiorentino, Italy., Procacci P; Dipartimento di Chimica, Università di Firenze , Via della Lastruccia 3, I-50019 Sesto Fiorentino, Italy., Cardini G; Dipartimento di Chimica, Università di Firenze , Via della Lastruccia 3, I-50019 Sesto Fiorentino, Italy., Pagliai M; Dipartimento di Chimica, Università di Firenze , Via della Lastruccia 3, I-50019 Sesto Fiorentino, Italy., Volkov V; Dipartimento di Chimica, Università di Firenze , Via della Lastruccia 3, I-50019 Sesto Fiorentino, Italy., Chelli R; Interdisciplinary Biomedical Research Center, School of Science and Technology, Nottingham Trent University , Clifton Lane, Nottingham NG11 8NS, U.K.
Source: Journal of chemical theory and computation [J Chem Theory Comput] 2017 Dec 12; Vol. 13 (12), pp. 5887-5899. Date of Electronic Publication: 2017 Nov 30.
Publication Type: Journal Article
Journal Info: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101232704 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1549-9626 (Electronic) Linking ISSN: 15499618 NLM ISO Abbreviation: J Chem Theory Comput Subsets: MEDLINE
Database: MEDLINE Ultimate
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  Data: <searchLink fieldCode="AU" term="%22Giovannelli+E%22">Giovannelli E</searchLink>; Dipartimento di Chimica, Università di Firenze , Via della Lastruccia 3, I-50019 Sesto Fiorentino, Italy.<br /><searchLink fieldCode="AU" term="%22Cioni+M%22">Cioni M</searchLink>; Dipartimento di Chimica, Università di Firenze , Via della Lastruccia 3, I-50019 Sesto Fiorentino, Italy.<br /><searchLink fieldCode="AU" term="%22Procacci+P%22">Procacci P</searchLink>; Dipartimento di Chimica, Università di Firenze , Via della Lastruccia 3, I-50019 Sesto Fiorentino, Italy.<br /><searchLink fieldCode="AU" term="%22Cardini+G%22">Cardini G</searchLink>; Dipartimento di Chimica, Università di Firenze , Via della Lastruccia 3, I-50019 Sesto Fiorentino, Italy.<br /><searchLink fieldCode="AU" term="%22Pagliai+M%22">Pagliai M</searchLink>; Dipartimento di Chimica, Università di Firenze , Via della Lastruccia 3, I-50019 Sesto Fiorentino, Italy.<br /><searchLink fieldCode="AU" term="%22Volkov+V%22">Volkov V</searchLink>; Dipartimento di Chimica, Università di Firenze , Via della Lastruccia 3, I-50019 Sesto Fiorentino, Italy.<br /><searchLink fieldCode="AU" term="%22Chelli+R%22">Chelli R</searchLink>; Interdisciplinary Biomedical Research Center, School of Science and Technology, Nottingham Trent University , Clifton Lane, Nottingham NG11 8NS, U.K.
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        Value: 10.1021/acs.jctc.7b00595
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              Text: 2017 Dec 12
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