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

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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 : Friday, January 7, 2022 - 3:53:31 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, American Chemical Society, 2017, 13 (12), pp.6391 - 6404. ⟨10.1021/acs.jctc.7b00860⟩. ⟨hal-01768448⟩

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