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

We report on a prototype protocol for the automatic and fast construction of congruous sets of QM/MM models of rhodopsin-like photoreceptors and of their mutants. In the present implementation the information required for the construction of each model is essentially a crystallographic structure or...

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Veröffentlicht in:	Journal of chemical theory and computation Jg. 12; H. 12; S. 6020 - 6034
Hauptverfasser:	Melaccio, Federico, Del Carmen Marín, María, Valentini, Alessio, Montisci, Fabio, Rinaldi, Silvia, Cherubini, Marco, Yang, Xuchun, Kato, Yoshitaka, Stenrup, Michael, Orozco-Gonzalez, Yoelvis, Ferré, Nicolas, Luk, Hoi Ling, Kandori, Hideki, Olivucci, Massimo
Format:	Journal Article
Sprache:	Englisch
Veröffentlicht:	United States 13.12.2016
Schlagworte:	Animals Archaea - metabolism Archaeal Proteins - chemistry Archaeal Proteins - metabolism Automation Hydrogen Bonding Models, Molecular Protein Structure, Tertiary Quantum Theory Retinaldehyde - chemistry Rhodopsin - chemistry Rhodopsin - metabolism Thermodynamics
ISSN:	1549-9626
Online-Zugang:	Weitere Angaben
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