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An Average Solvent Electrostatic Configuration Protocol for QM/MM Free Energy Optimization: Implementation and Application to Rhodopsin Systems

Didier Gigmes 1 Yoelvis Orozco-Gonzalez Madushanka Manathunga María del Carmen Marín Damianos Agathangelou Kwang-Hwan Jung Federico Melaccio 2 Nicolas Ferré 1 Stefan Haacke 3 Kaline Coutinho Sylvio Canuto 4 Massimo Olivucci 5 
1 ICR - Institut de Chimie Radicalaire
2 UNISI - Università degli Studi di Siena = University of Siena
3 IPCMS - Institut de Physique et Chimie des Matériaux de Strasbourg
4 IFSC-USP - Instituto de Física de São Carlos
5 Dipartimento di Chimica
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https://hal-amu.archives-ouvertes.fr/hal-01768448
Contributor : Didier Gigmes Connect in order to contact the contributor
Submitted on : Tuesday, April 17, 2018 - 11:41:28 AM
Last modification on : Saturday, November 5, 2022 - 3:58:11 AM

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Didier Gigmes, Yoelvis Orozco-Gonzalez, Madushanka Manathunga, María del Carmen Marín, Damianos Agathangelou, et al.. An Average Solvent Electrostatic Configuration Protocol for QM/MM Free Energy Optimization: Implementation and Application to Rhodopsin Systems. Journal of Chemical Theory and Computation, 2017, 13 (12), pp.6391 - 6404. ⟨10.1021/acs.jctc.7b00860⟩. ⟨hal-01768448⟩

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