Beating Heart of Cytochrome c Oxidase: The Shared Proton of Heme a3 Propionates

Identifying the proton loading site cluster in the ba cytochrome c oxidase that loads and traps protons

(2020) Xiuhong Cai et al.   BIOCHIMICA ET BIOPHYSICA ACTA-BIOENERGETICS

Discrete Ligand Binding and Electron Transfer Properties of ba3-Cytochrome c Oxidase from Thermus thermophilus: Evolutionary Adaption to Low Oxygen and High Temperature Environments

(2019) Constantinos Koutsoupakis et al.   ACCOUNTS OF CHEMICAL RESEARCH

Explaining leak states in the proton pump of heme-copper oxidases observed in single-molecule experiments

(2019) Luigi Leonardo Palese   BIOPHYSICAL CHEMISTRY

Network analysis of a proposed exit pathway for protons to the P-side of cytochrome c oxidase

(2018) Xiuhong Cai et al.   BIOCHIMICA ET BIOPHYSICA ACTA-BIOENERGETICS

Control of transmembrane charge transfer in cytochrome c oxidase by the membrane potential

(2018) Markus L. Björck et al.   Nature Communications

Cavity hydration dynamics in cytochromecoxidase and functional implications

(2017) Chang Yun Son et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

A Protonated Water Cluster as a Transient Proton-Loading Site in Cytochrome cOxidase

(2016) Shreyas Supekar et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Coupling between protonation and conformation in cytochrome c oxidase: Insights from constant-pH MD simulations

(2016) A. Sofia F. Oliveira et al.   BIOCHIMICA ET BIOPHYSICA ACTA-BIOENERGETICS

Computing pKa Values in Different Solvents by Electrostatic Transformation

(2016) Emanuele Rossini et al.   Journal of Chemical Theory and Computation

Analyzing the electrogenicity of cytochromecoxidase

(2016) Ilsoo Kim et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

New Perspectives on Proton Pumping in Cellular Respiration

(2015) Mårten Wikström et al.   CHEMICAL REVIEWS

pKa Values in Proteins Determined by Electrostatics Applied to Molecular Dynamics Trajectories

(2015) Tim Meyer et al.   Journal of Chemical Theory and Computation

Constant-pH Hybrid Nonequilibrium Molecular Dynamics–Monte Carlo Simulation Method

(2015) Yunjie Chen et al.   Journal of Chemical Theory and Computation

Lysine 362 in cytochrome c oxidase regulates opening of the K-channel via changes in p K A and conformation

(2014) Anna Lena Woelke et al.   BIOCHIMICA ET BIOPHYSICA ACTA-BIOENERGETICS

Proton pumping in cytochrome c oxidase: Energetic requirements and the role of two proton channels

(2014) Margareta R.A. Blomberg et al.   BIOCHIMICA ET BIOPHYSICA ACTA-BIOENERGETICS

Proton Transfer in the K-Channel Analog of B-Type Cytochrome c Oxidase from Thermus thermophilus

(2014) Anna Lena Woelke et al.   BIOPHYSICAL JOURNAL

Constant pH Molecular Dynamics in Explicit Solvent with Enveloping Distribution Sampling and Hamiltonian Exchange

(2014) Juyong Lee et al.   Journal of Chemical Theory and Computation

Constant pH Replica Exchange Molecular Dynamics in Explicit Solvent Using Discrete Protonation States: Implementation, Testing, and Validation

(2014) Jason M. Swails et al.   Journal of Chemical Theory and Computation

Multiscale simulation reveals a multifaceted mechanism of proton permeation through the influenza A M2 proton channel

(2014) Ruibin Liang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Characterizing the proton loading site in cytochrome c oxidase

(2014) J. Lu et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

In what time scale proton transfer takes place in a live CHO cell?

(2013) Supratik Sen Mojumdar et al.   JOURNAL OF CHEMICAL PHYSICS

Exploring the Possible Role of Glu286 in CcO by Electrostatic Energy Computations Combined with Molecular Dynamics

(2013) Anna Lena Woelke et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Proton-transport mechanisms in cytochrome c oxidase revealed by studies of kinetic isotope effects

(2011) Ann-Louise Johansson et al.   BIOCHIMICA ET BIOPHYSICA ACTA-BIOENERGETICS

Exploration of the cytochrome c oxidase pathway puzzle and examination of the origin of elusive mutational effects

(2011) Suman Chakrabarty et al.   BIOCHIMICA ET BIOPHYSICA ACTA-BIOENERGETICS

The mechanism for proton pumping in cytochrome c oxidase from an electrostatic and quantum chemical perspective

(2011) Margareta R.A. Blomberg et al.   BIOCHIMICA ET BIOPHYSICA ACTA-BIOENERGETICS

Constant pH Molecular Dynamics in Explicit Solvent with λ-Dynamics

(2011) Serena Donnini et al.   Journal of Chemical Theory and Computation

High Resolution Structure of the ba3 Cytochrome c Oxidase from Thermus thermophilus in a Lipidic Environment

(2011) Theresa Tiefenbrunn et al.   PLoS One

The identity of the transient proton loading site of the proton-pumping mechanism of cytochrome c oxidase

(2010) Ville R.I. Kaila et al.   BIOCHIMICA ET BIOPHYSICA ACTA-BIOENERGETICS

Proton-Coupled Electron Transfer in Cytochrome Oxidase

(2010) Ville R. I. Kaila et al.   CHEMICAL REVIEWS

Properties of Arg481 Mutants of theaa3-Type CytochromecOxidase fromRhodobacter sphaeroidesSuggest That neither R481 nor the Nearby D-Propionate of Hemea3Is Likely To Be the Proton Loading Site of the Proton Pump

(2009) Hyun Ju Lee et al.   BIOCHEMISTRY

Redox-Dependent Conformational Changes in CytochromecOxidase Suggest a Gating Mechanism for Proton Uptake

(2009) Ling Qin et al.   BIOCHEMISTRY

High resolution crystal structure of Paracoccus denitrificans cytochrome c oxidase: New insights into the active site and the proton transfer pathways

(2009) Juergen Koepke et al.   BIOCHIMICA ET BIOPHYSICA ACTA-BIOENERGETICS

CHARMM: The biomolecular simulation program

(2009) B. R. Brooks et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Kinetic gating of the proton pump in cytochrome c oxidase

(2009) Y. C. Kim et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Theoretical and computational analysis of the membrane potential generated by cytochrome c oxidase upon single electron injection into the enzyme

(2008) Ryogo Sugitani et al.   BIOCHIMICA ET BIOPHYSICA ACTA-BIOENERGETICS

Proton Transfer in a Two-Dimensional Hydrogen-Bonding Network: Water and Hydroxyl on a Pt(111) Surface

(2008) M. Nagasaka et al.   PHYSICAL REVIEW LETTERS

Glutamic acid 242 is a valve in the proton pump of cytochrome c oxidase

(2008) V. R. I. Kaila et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Electrostatic basis for the unidirectionality of the primary proton transfer in cytochrome c oxidase

(2008) A. V. Pisliakov et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA