K+ binding and proton redistribution in the E2P state of the H+, K+-ATPase

Crystal structures of the gastric proton pump

(2018) Kazuhiro Abe et al.   NATURE

Molecular simulations and free-energy calculations suggest conformation-dependent anion binding to a cytoplasmic site as a mechanism for Na+/K+-ATPase ion selectivity

(2017) Asghar M. Razavi et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Intracellular Requirements for Passive Proton Transport through the Na + ,K + -ATPase

(2016) Kevin S. Stanley et al.   BIOPHYSICAL JOURNAL

Arginine substitution of a cysteine in transmembrane helix M8 converts Na+,K+-ATPase to an electroneutral pump similar to H+,K+-ATPase

(2016) Rikke Holm et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

CHARMM-GUI Input Generator for NAMD, GROMACS, AMBER, OpenMM, and CHARMM/OpenMM Simulations Using the CHARMM36 Additive Force Field

(2015) Jumin Lee et al.   Journal of Chemical Theory and Computation

Mechanism of potassium ion uptake by the Na+/K+-ATPase

(2015) Juan P. Castillo et al.   Nature Communications

Molecular Mechanism of Na+,K+-ATPase Malfunction in Mutations Characteristic of Adrenal Hypertension

(2014) Wojciech Kopec et al.   BIOCHEMISTRY

GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit

(2013) Sander Pronk et al.   BIOINFORMATICS

Crystal structure of a Na+-bound Na+,K+-ATPase preceding the E1P state

(2013) Ryuta Kanai et al.   NATURE

Crystal structure of the high-affinity Na+,K+-ATPase-ouabain complex with Mg2+ bound in the cation binding site

(2013) M. Laursen et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Biomolecular Simulation: A Computational Microscope for Molecular Biology

(2012) Ron O. Dror et al.   Annual Review of Biophysics

Cryo-EM structure of gastric H+,K+-ATPase with a single occupied cation-binding site

(2012) K. Abe et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

The dynamic relationships between the three events that release individual Na+ ions from the Na+/K+-ATPase

(2012) David C. Gadsby et al.   Nature Communications

P-Type ATPases

(2011) Michael G. Palmgren et al.   Annual Review of Biophysics

Improved Treatment of Ligands and Coupling Effects in Empirical Calculation and Rationalization of pKaValues

(2011) Chresten R. Søndergaard et al.   Journal of Chemical Theory and Computation

PROPKA3: Consistent Treatment of Internal and Surface Residues in Empirical pKaPredictions

(2011) Mats H. M. Olsson et al.   Journal of Chemical Theory and Computation

Deceleration of theE1P-E2P Transition and Ion Transport by Mutation of Potentially Salt Bridge-forming Residues Lys-791 and Glu-820 in Gastric H+/K+-ATPase

(2010) Katharina L. Dürr et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Implementation of the CHARMM Force Field in GROMACS: Analysis of Protein Stability Effects from Correction Maps, Virtual Interaction Sites, and Water Models

(2010) Pär Bjelkmar et al.   Journal of Chemical Theory and Computation

g_wham—A Free Weighted Histogram Analysis Implementation Including Robust Error and Autocorrelation Estimates

(2010) Jochen S. Hub et al.   Journal of Chemical Theory and Computation

Update of the CHARMM All-Atom Additive Force Field for Lipids: Validation on Six Lipid Types

(2010) Jeffery B. Klauda et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Neurological disease mutations compromise a C-terminal ion pathway in the Na+/K+-ATPase

(2010) Hanne Poulsen et al.   NATURE

Inter-subunit interaction of gastric H+,K+-ATPase prevents reverse reaction of the transport cycle

(2009) Kazuhiro Abe et al.   EMBO JOURNAL

Computations of Standard Binding Free Energies with Molecular Dynamics Simulations

(2009) Yuqing Deng et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Crystal structure of the sodium–potassium pump at 2.4 Å resolution

(2009) Takehiro Shinoda et al.   NATURE

Simulations of anion transport through OprP reveal the molecular basis for high affinity and selectivity for phosphate

(2009) P. Pongprayoon et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Self-guided Langevin dynamics study of regulatory interactions in NtrC

(2009) Ana Damjanović et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

An Ion Gating Mechanism of Gastric H,K-ATPase Based on Molecular Dynamics Simulations

(2008) Richard J. Law et al.   BIOPHYSICAL JOURNAL

GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

(2008) Berk Hess et al.   Journal of Chemical Theory and Computation

The gastric HK-ATPase: structure, function, and inhibition

(2008) Jai Moo Shin et al.   PFLUGERS ARCHIV-EUROPEAN JOURNAL OF PHYSIOLOGY