An Average Solvent Electrostatic Configuration Protocol for QM/MM Free Energy Optimization: Implementation and Application to Rhodopsin Systems-Reference-Cited by-同舟云学术

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

Published:2017-11-21 Issue:12 Volume:13 Page:6391-6404
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Orozco-Gonzalez Yoelvis¹²³^ORCID,Manathunga Madushanka³,Marín María del Carmen⁴,Agathangelou Damianos¹,Jung Kwang-Hwan⁵,Melaccio Federico⁴,Ferré Nicolas⁶^ORCID,Haacke Stefan¹,Coutinho Kaline⁷,Canuto Sylvio⁷,Olivucci Massimo¹²³⁴^ORCID

Affiliation:

1. Université de Strasbourg-CNRS, UMR 7504, Institut de Physique et Chimie des Mateŕiaux de Strasbourg, F-67034 Strasbourg, France

2. USIAS Institut d’É;tudes Avanceés, Université de Strasbourg, 5 alleé du Geńeŕal Rouvillois, F-67083 Strasbourg, France

3. Department of Chemistry, Bowling Green State University, Bowling Green, Ohio 43403, United States

4. Department of Biotechnology, Chemistry e Pharmacy, Università di Siena, via A. Moro 2, I-53100 Siena, Italy

5. Department of Life Science and Institute of Biological Interfaces, Sogang University 35 Baekbeom-Ro, Mapo-Gu, Seoul 04107, Korea

6. Aix-Marseille Univ, CNRS, ICR, 13013 Marseille, France

7. Instituto de Física, Universidade de São Paulo, 05508-090 Cidade Universitária, São Paulo/SP, Brazil

Funder

Division of Chemistry

Agence Nationale de la Recherche

Universit? de Strasbourg

Ministero dell?Istruzione, dell?Universit? e della Ricerca

Funda??o de Amparo ? Pesquisa do Estado de S?o Paulo

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.7b00860

Reference68 articles.

1. Learning from photobiology how to design molecular devices using a computer

2. Montisci, F.Benchmarking and Applications of a New Computational Photobiology Tool for Automatic Rhodopsin Modelling. M.S. Dissertation,Università di Siena, 2014.

3. Origin of Fluorescence in 11-cis Locked Bovine Rhodopsin

4. Toward Automatic Rhodopsin Modeling as a Tool for High-Throughput Computational Photobiology

5. Electrostatic Control of the Photoisomerization Efficiency and Optical Properties in Visual Pigments: On the Role of Counterion Quenching

Cited by 28 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Rational Design of Far-Red Archaerhodopsin-3-Based Fluorescent Genetically Encoded Voltage Indicators: from Elucidation of the Fluorescence Mechanism in Archers to Novel Red-Shifted Variants;ACS Physical Chemistry Au;2024-04-29

2. Elucidating the conformational change and electronic absorption spectrum of p-dimethylamino-cinnamaldehyde merocyanine across different solvent polarities;The Journal of Chemical Physics;2023-08-18

3. Embedding Nonrigid Solutes in an Averaged Environment: A Case Study on Rhodopsins;Journal of Chemical Theory and Computation;2023-07-13

4. Photoelectron Spectroscopy of Oppositely Charged Molecular Switches in the Aqueous Phase: Theory and Experiment;The Journal of Physical Chemistry Letters;2023-06-26

5. Chirality of Alanine Molecules in Water Solvent: A Theoretical Perspective;The Journal of Physical Chemistry A;2023-04-05