PMID- 26865374
OWN - NLM
STAT- MEDLINE
DCOM- 20161213
LR  - 20161230
IS  - 1520-5207 (Electronic)
IS  - 1520-5207 (Linking)
VI  - 120
IP  - 9
DP  - 2016 Mar 10
TI  - Monte Carlo Simulations of Glu-242 in Cytochrome c Oxidase.
PG  - 2095-105
LID - 10.1021/acs.jpcb.5b10998 [doi]
AB  - Monte Carlo (MC) simulations of conformational changes and protonation of 
      Glu-242, a key residue that shuttles protons in cytochrome c oxidase (CcO), are 
      reported. Previous studies suggest that this residue may play a role of the valve 
      of the enzyme proton pump. Here we examine how sensitive the results of 
      simulations are to the computational method used. We applied both molecular 
      mechanic (MM) and hybrid quantum mechanic:molecular mechanic (QM:MM) methods and 
      find that the results are qualitatively different. The results indicate that the 
      mechanism for proton gating in CcO is still an open issue.
FAU - Samudio, Benjamin M
AU  - Samudio BM
AD  - Department of Chemistry , University of California, Davis, One Shields Avenue, 
      Davis, California 95616, United States.
FAU - Couch, Vernon
AU  - Couch V
AD  - Department of Chemistry , University of California, Davis, One Shields Avenue, 
      Davis, California 95616, United States.
FAU - Stuchebrukhov, Alexei A
AU  - Stuchebrukhov AA
AD  - Department of Chemistry , University of California, Davis, One Shields Avenue, 
      Davis, California 95616, United States.
LA  - eng
GR  - GM54052/GM/NIGMS NIH HHS/United States
PT  - Journal Article
PT  - Research Support, N.I.H., Extramural
PT  - Research Support, Non-U.S. Gov't
DEP - 20160302
PL  - United States
TA  - J Phys Chem B
JT  - The journal of physical chemistry. B
JID - 101157530
RN  - 3KX376GY7L (Glutamic Acid)
RN  - EC 1.9.3.1 (Electron Transport Complex IV)
SB  - IM
MH  - Electron Transport Complex IV/*chemistry
MH  - Glutamic Acid/*chemistry
MH  - Hydrogen Bonding
MH  - Models, Molecular
MH  - Monte Carlo Method
MH  - Quantum Theory
EDAT- 2016/02/13 06:00
MHDA- 2016/12/15 06:00
CRDT- 2016/02/12 06:00
PHST- 2016/02/12 06:00 [entrez]
PHST- 2016/02/13 06:00 [pubmed]
PHST- 2016/12/15 06:00 [medline]
AID - 10.1021/acs.jpcb.5b10998 [doi]
PST - ppublish
SO  - J Phys Chem B. 2016 Mar 10;120(9):2095-105. doi: 10.1021/acs.jpcb.5b10998. Epub 
      2016 Mar 2.