Počet záznamů: 1
Catalytic Cycle of Multicopper Oxidases Studied by Combined Quantum- and Molecular-Mechanical Free-Energy Perturbation Methods
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SYSNO ASEP 0446363 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Catalytic Cycle of Multicopper Oxidases Studied by Combined Quantum- and Molecular-Mechanical Free-Energy Perturbation Methods Tvůrce(i) Li, J. (SE)
Farrokhnia, M. (SE)
Rulíšek, Lubomír (UOCHB-X) RID, ORCID
Ryde, U. (SE)Celkový počet autorů 4 Zdroj.dok. Journal of Physical Chemistry B. - : American Chemical Society - ISSN 1520-6106
Roč. 119, č. 26 (2015), s. 8268-8284Poč.str. 17 s. Jazyk dok. eng - angličtina Země vyd. US - Spojené státy americké Klíč. slova multi-copper oxidases ; QM/MM calculations ; reduction potentials ; pKa acidity constants Vědní obor RIV CF - Fyzikální chemie a teoretická chemie CEP GA14-31419S GA ČR - Grantová agentura ČR Institucionální podpora UOCHB-X - RVO:61388963 UT WOS 000357623400005 EID SCOPUS 84947465829 DOI 10.1021/acs.jpcb.5b02864 Anotace We have used combined quantum mechanical and molecular mechanical free-energy perturbation methods in combination with explicit solvent simulations to study the reaction mechanism of the multicopper oxidases, in particular, the regeneration of the reduced state from the native intermediate. For 52 putative states of the trinuclear copper cluster, differing in the oxidation states of the copper ions and the protonation states of water- and O-2-derived ligands, we have studied redox potentials, acidity constants, isomerization reactions, as well 48 water- and O-2 binding reactions. Thereby, we can propose a full reaction mechanism of the multicopper oxidases with atomic detail. We also show that the two copper sites in the protein communicate so that redox potentials and acidity constants of one site are affected by up to 0.2 V or 3 pK(a) units by a change in the oxidation-state of the other site. Pracoviště Ústav organické chemie a biochemie Kontakt asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Jana Procházková, Tel.: 220 183 418 Rok sběru 2016
Počet záznamů: 1