Work

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

Year: 2017

Type: article

Source: Journal of Chemical Theory and Computation

DOI: 10.1021/acs.jctc.7b00860

Authors: Yoelvis Orozco-Gonzalez, Madushanka Manathunga, María del Carmen Marín, Damianos Agathangelou, Kwang-Hwan Jung, Federico Melaccio, Nicolas Ferré, Stefan Haacke, Kaline Coutinho, Sylvio Canuto, Massimo Olivucci

Institutions: Centre National de la Recherche Scientifique, Bowling Green State University, Institut de Physique et Chimie des Matériaux de Strasbourg, Université de Strasbourg, University of Siena, Sogang University, Aix-Marseille Université, Institut de Chimie Radicalaire, Universidade de São Paulo

Language: English

Topic: Photoreceptor and optogenetics research

Subfield: Cellular and Molecular Neuroscience

Field: Neuroscience

Domain: Life Sciences

Open Access status: closed

Funders: Agence Nationale de la Recherche, Fundação de Amparo à Pesquisa do Estado de São Paulo, Ministero dell’Istruzione, dell’Università e della Ricerca, Université de Strasbourg, Division of Chemistry

Awards: G1501275428, G2241683054, Anabaena Sensory Rhodopsin: A biological model system to decipher the quantum mechanics of photochemical reactions through conical intersections, G3154167363, G5388171653, G5754614135

OpenAlex ID: W2767659030

FWCI: 1.847

Cites: 67

Cited by: 39

Related to: 10