PMID- 35142420
OWN - NLM
STAT- MEDLINE
DCOM- 20220407
LR  - 20220731
IS  - 1439-7641 (Electronic)
IS  - 1439-4235 (Print)
IS  - 1439-4235 (Linking)
VI  - 23
IP  - 7
DP  - 2022 Apr 5
TI  - DFT Calculations for Mossbauer Properties on Dinuclear Center Models of the 
      Resting Oxidized Cytochrome c Oxidase.
PG  - e202100831
LID - 10.1002/cphc.202100831 [doi]
LID - e202100831
AB  - Mossbauer isomer shift and quadrupole splitting properties have been calculated 
      using the OLYP-D3(BJ) density functional method on previously obtained (W.-G. 
      Han Du, et al., Inorg Chem. 2020, 59, 8906-8915) geometry optimized Fe(a3)(3+) 
      -H(2) O-Cu(B)(2+) dinuclear center (DNC) clusters of the resting oxidized (O 
      state) "as-isolated" cytochrome c oxidase (CcO). The calculated results are 
      highly consistent with the available experimental observations. The calculations 
      have also shown that the structural heterogeneities of the O state DNCs 
      implicated by the Mossbauer experiments are likely consequences of various 
      factors, particularly the variable positions of the central H(2) O molecule 
      between the Fe(a3)(3+) and Cu(B)(2+) sites in different DNCs, whether or not this 
      central H(2) O molecule has H-bonding interaction with another H(2) O molecule, 
      the different spin states having similar energies for the Fe(a3)(3+) sites, and 
      whether the Fe(a3)(3+) and Cu(B)(2+) sites are ferromagnetically or 
      antiferromagnetically spin-coupled.
CI  - (c) 2022 The Authors. ChemPhysChem published by Wiley-VCH GmbH.
FAU - Han Du, Wen-Ge
AU  - Han Du WG
AUID- ORCID: 0000-0001-5876-1943
AD  - Department of Integrative Structural and Computational Biology, The Scripps 
      Research Institute, 10550 North Torrey Pines Road, La Jolla, CA 92037, USA.
FAU - Gotz, Andreas W
AU  - Gotz AW
AUID- ORCID: 0000-0002-8048-6906
AD  - San Diego Supercomputer Center, University of California San Diego, 9500 Gilman 
      Drive MC0505, La Jolla, CA 92093, USA.
FAU - Noodleman, Louis
AU  - Noodleman L
AUID- ORCID: 0000-0001-8176-4448
AD  - Department of Integrative Structural and Computational Biology, The Scripps 
      Research Institute, 10550 North Torrey Pines Road, La Jolla, CA 92037, USA.
LA  - eng
GR  - The Scripps Research Institute/
GR  - R01 GM100934/GM/NIGMS NIH HHS/United States
GR  - TG-CHE130010/San Diego Supercomputer Center/
GR  - R01GM100934/GF/NIH HHS/United States
GR  - SSRL/
GR  - ACI-1053575/National Science Foundation/
GR  - Scripps Research group/
PT  - Journal Article
PT  - Research Support, N.I.H., Extramural
PT  - Research Support, Non-U.S. Gov't
DEP - 20220301
PL  - Germany
TA  - Chemphyschem
JT  - Chemphyschem : a European journal of chemical physics and physical chemistry
JID - 100954211
RN  - EC 1.9.3.1 (Electron Transport Complex IV)
SB  - IM
MH  - Density Functional Theory
MH  - *Electron Transport Complex IV/chemistry/metabolism
MH  - Oxidation-Reduction
PMC - PMC9054037
MID - NIHMS1799927
OTO - NOTNLM
OT  - Mossbauer
OT  - cytochrome c oxidase
OT  - isomer shift
OT  - quadrupole splitting
OT  - resting state
COIS- The authors declare no conflict of interest.
EDAT- 2022/02/11 06:00
MHDA- 2022/04/08 06:00
PMCR- 2022/07/25
CRDT- 2022/02/10 08:39
PHST- 2022/02/03 00:00 [revised]
PHST- 2021/11/19 00:00 [received]
PHST- 2022/02/11 06:00 [pubmed]
PHST- 2022/04/08 06:00 [medline]
PHST- 2022/02/10 08:39 [entrez]
PHST- 2022/07/25 00:00 [pmc-release]
AID - CPHC202100831 [pii]
AID - 10.1002/cphc.202100831 [doi]
PST - ppublish
SO  - Chemphyschem. 2022 Apr 5;23(7):e202100831. doi: 10.1002/cphc.202100831. Epub 2022 
      Mar 1.