Quantum Mechanical and Molecular Mechanics Modeling of Membrane-Embedded Rhodopsins

Mikhail N. Ryazantsev, Dmitrii M. Nikolaev, Andrey V. Struts, Michael F. Brown

Результат исследований: Научные публикации в периодических изданияхОбзорная статья

1 цитирование (Scopus)

Выдержка

Computational chemistry provides versatile methods for studying the properties and functioning of biological systems at different levels of precision and at different time scales. The aim of this article is to review the computational methodologies that are applicable to rhodopsins as archetypes for photoactive membrane proteins that are of great importance both in nature and in modern technologies. For each class of computational techniques, from methods that use quantum mechanics for simulating rhodopsin photophysics to less-accurate coarse-grained methodologies used for long-scale protein dynamics, we consider possible applications and the main directions for improvement.

Язык оригиналаАнглийский
Страницы (с-по)425-449
Число страниц25
ЖурналJournal of Membrane Biology
Том252
Номер выпуска4-5
DOI
СостояниеОпубликовано - окт 2019

Отпечаток

Rhodopsin
Mechanics
Membranes
Membrane Proteins
Technology
Proteins
Direction compound

Предметные области Scopus

  • Биофизика
  • Физиология
  • Клеточная биология

Цитировать

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Quantum Mechanical and Molecular Mechanics Modeling of Membrane-Embedded Rhodopsins. / Ryazantsev, Mikhail N.; Nikolaev, Dmitrii M.; Struts, Andrey V.; Brown, Michael F.

В: Journal of Membrane Biology, Том 252, № 4-5, 10.2019, стр. 425-449.

Результат исследований: Научные публикации в периодических изданияхОбзорная статья

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KW - Membrane

KW - Molecular dynamics

KW - Protein dynamics

KW - Quantum mechanics

KW - Retinal

KW - PROTEIN-COUPLED RECEPTOR

KW - RESONANCE RAMAN-SPECTROSCOPY

KW - BETA(2) ADRENERGIC-RECEPTOR

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KW - PROTONATED SCHIFF-BASE

KW - FREE-ENERGY LANDSCAPES

KW - COARSE-GRAINED MODEL

KW - SODIUM-ION BINDING

KW - TIME-RESOLVED FTIR

KW - FORCE-FIELD

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