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

Domains: Chemical Sciences

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⟩