期刊
JOURNAL OF PHYSICAL CHEMISTRY B
卷 123, 期 29, 页码 6133-6149出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcb.9b00591
关键词
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资金
- Russian Science Foundation [17-13-01051]
- U.S. National Science Foundation [CHE-1566428]
- [RFMEFI62117X0011]
- Russian Science Foundation [17-13-01051] Funding Source: Russian Science Foundation
Remarkable success in engineering novel efficient biomarkers based on fluorescent and photoactive proteins provokes a question of whether computational modeling of their properties can contribute to this important field. In this Feature Article, we analyze selected papers devoted to computer simulations of three types of photoactive systems: the green fluorescent protein and its derivatives, the flavin-binding proteins, and the phytochrome domains. The main emphasis is on structures, optical spectra, and chemical reactions in the chromophore-containing pockets. Quantum chemistry, quantum mechanics/molecular mechanics, and molecular dynamics methods are effective tools in these simulations. We highlight both the success stories and the persisting challenges, discussing the ways of elevating theoretical approaches to the level of testable predictions.
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