ArticleChemical science2015
Microscopic basis for kinetic gating in Cytochrome c oxidase: insights from QM/MM analysis.
Article in Chemical science, 2015. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 21 papers.
What it found
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Who cites it
21 citing papers in PubMed, 49 citations in OpenAlex.
- Flexibility and Hydration of the QJournal of chemical information and modeling · 2025Article
- Redox-Activated Proton Transfer through a Redundant Network in the QJournal of chemical information and modeling · 2025Article
- Coordination chemistry of mitochondrial copper metalloenzymes: exploring implications for copper dyshomeostasis in cell death.BMB reports · 2023Review
- Hybrid Quantum Mechanical/Molecular Mechanical Methods For Studying Energy Transduction in Biomolecular Machines.Annual review of biophysics · 2023Review
- Electric fields control water-gated proton transfer in cytochromeProceedings of the National Academy of Sciences of the United States of America · 2022Article
- Mechanistic Insights into Enzyme Catalysis from Explaining Machine-Learned Quantum Mechanical and Molecular Mechanical Minimum Energy Pathways.ACS physical chemistry Au · 2022Article
- Electronic Polarization Is Essential for the Stabilization and Dynamics of Buried Ion Pairs in Staphylococcal Nuclease Mutants.Journal of the American Chemical Society · 2022Article
- Deactivation blocks proton pathways in the mitochondrial complex I.Proceedings of the National Academy of Sciences of the United States of America · 2021Article
- The Redox-Active Tyrosine Is Essential for Proton Pumping in Cytochrome c Oxidase.Frontiers in chemistry · 2021Article
- Redox-Driven Proton Pumps of the Respiratory Chain.Biophysical journal · 2018Article
- Dewetting transitions coupled to K-channel activation in cytochromeChemical science · 2018Article
- Hydrogen-Bonded Network and Water Dynamics in the D-channel of Cytochrome c Oxidase.The Journal of membrane biology · 2018Article
- Insights into functions of the H channel of cytochromeProceedings of the National Academy of Sciences of the United States of America · 2017Article
- Cavity hydration dynamics in cytochromeProceedings of the National Academy of Sciences of the United States of America · 2017Article
- The Mg2+-containing Water Cluster of Mammalian Cytochrome c Oxidase Collects Four Pumping Proton Equivalents in Each Catalytic Cycle.The Journal of biological chemistry · 2016Article
- Perspective: Quantum mechanical methods in biochemistry and biophysics.The Journal of chemical physics · 2016Article
- Wide-dynamic-range kinetic investigations of deep proton tunnelling in proteins.Nature chemistry · 2016Article
- Analyzing the electrogenicity of cytochrome c oxidase.Proceedings of the National Academy of Sciences of the United States of America · 2016Article
- Multiscale simulations reveal key features of the proton-pumping mechanism in cytochrome c oxidase.Proceedings of the National Academy of Sciences of the United States of America · 2016Article
- Molecular simulation of water and hydration effects in different environments: challenges and developments for DFTB based models.The journal of physical chemistry. B · 2014Article
Corrections and comments
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Authors and funding
3 authors at 1 institution in 1 country.
Funding
Abstract
Understanding the mechanism of vectorial proton pumping in biomolecules requires establishing the microscopic basis for the regulation of both thermodynamic and kinetic features of the relevant proton transfer steps. For the proton pump cytochrome c oxidase, while the regulation of thermodynamic driving force for key proton transfers has been discussed in great detail, the microscopic basis for the control of proton transfer kinetics has been poorly understood. Here we carry out extensive QM/MM free energy simulations to probe the kinetics of relevant proton transfer steps and analyze the effects of local structure and hydration level. We show that protonation of the proton loading site (PLS, taken to be a propionate of heme a
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.