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Four resonance structures elucidate double-bond isomerisation of a biological chromophore.四种共振结构阐明了生物生色团的双键异构化。
Phys Chem Chem Phys. 2020 Apr 29;22(16):8535-8544. doi: 10.1039/d0cp00814a.
2
Intramolecular Proton Transfer Controls Protein Structural Changes in Phytochrome.在植物色素中,分子内质子转移控制蛋白质结构变化。
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3
Introducing VIKING: A Novel Online Platform for Multiscale Modeling.介绍VIKING:一个用于多尺度建模的新型在线平台。
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Structural elements regulating the photochromicity in a cyanobacteriochrome.调控蓝藻菌视紫红质光致变色的结构元件。
Proc Natl Acad Sci U S A. 2020 Feb 4;117(5):2432-2440. doi: 10.1073/pnas.1910208117. Epub 2020 Jan 21.
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Web-ARM: A Web-Based Interface for the Automatic Construction of QM/MM Models of Rhodopsins.Web-ARM:一种用于视紫红质QM/MM模型自动构建的基于网络的界面。
J Chem Inf Model. 2020 Mar 23;60(3):1481-1493. doi: 10.1021/acs.jcim.9b00615. Epub 2020 Feb 10.
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光感受器蛋白的多尺度建模研究前沿

Frontiers in Multiscale Modeling of Photoreceptor Proteins.

机构信息

Institut für Chemie, Technische Universität Berlin, Berlin, Germany.

Institute of Chemistry, The Hebrew University of Jerusalem, Jerusalem, Israel.

出版信息

Photochem Photobiol. 2021 Mar;97(2):243-269. doi: 10.1111/php.13372. Epub 2021 Feb 13.

DOI:10.1111/php.13372
PMID:33369749
原文链接:
https://pmc.ncbi.nlm.nih.gov/articles/PMC9185909/
Abstract

This perspective article highlights the challenges in the theoretical description of photoreceptor proteins using multiscale modeling, as discussed at the CECAM workshop in Tel Aviv, Israel. The participants have identified grand challenges and discussed the development of new tools to address them. Recent progress in understanding representative proteins such as green fluorescent protein, photoactive yellow protein, phytochrome, and rhodopsin is presented, along with methodological developments.

摘要

这篇观点文章强调了使用多尺度建模来描述光感受器蛋白的理论所面临的挑战,该文章基于在以色列特拉维夫举行的 CECAM 研讨会讨论内容。与会者确定了重大挑战,并讨论了开发新工具来解决这些问题的方法。本文还介绍了近年来在理解代表性蛋白(如绿色荧光蛋白、光激活黄色蛋白、光敏色素和视紫红质)方面的进展,以及相关方法学的发展。