Tools for analyzing protonation states and for tracing proton transfer pathways with examples from the Rb. sphaeroides photosynthetic reaction centers

Autor:	Rongmei Judy Wei, Umesh Khaniya, Junjun Mao, Jinchan Liu, Victor S. Batista, M. R. Gunner
Rok vydání:	2022
Předmět:	Cell Biology Plant Science General Medicine Biochemistry
Zdroj:	Photosynthesis research.
ISSN:	1573-5079
Popis:	Protons participate in many reactions. In proteins, protons need paths to move in and out of buried active sites. The vectorial movement of protons coupled to electron transfer reactions establishes the transmembrane electrochemical gradient used for many reactions, including ATP synthesis. Protons move through hydrogen bonded chains of waters and hydroxy side chains via the Grotthuss mechanism and by proton binding and release from acidic and basic residues. MCCE analysis shows that proteins exist in a large number of protonation states. Knowledge of the equilibrium ensemble can provide a rational basis for setting protonation states in simulations that fix them, such as molecular dynamics (MD). The proton path into the Q
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4a55fd31a9e3e5452f84b8bf1d5a4287 https://pubmed.ncbi.nlm.nih.gov/36307598 Zobrazit plný text záznamu Full text from SpringerLink