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

The selectivity of the Na+/K+-pump is controlled by binding site protonation and self-correcting occlusion

(2016) Huan Rui et al.   eLife

Dipole-Potential-Mediated Effects on Ion Pump Kinetics

(2015) Ronald J. Clarke   BIOPHYSICAL JOURNAL

Guidelines for the analysis of free energy calculations

(2015) Pavel V. Klimovich et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Representation of Ion–Protein Interactions Using the Drude Polarizable Force-Field

(2015) Hui Li et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Hofmeister effect of anions on calcium translocation by sarcoplasmic reticulum Ca2+-ATPase

(2015) Francesco Tadini-Buoninsegni et al.   Scientific Reports

Biochemical characterization of sporadic/familial hemiplegic migraine mutations

(2014) Karl M. Weigand et al.   BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES

K+Congeners That Do Not Compromise Na+Activation of the Na+,K+-ATPase

(2014) Yasser A. Mahmmoud et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Using collective variables to drive molecular dynamics simulations

(2013) Giacomo Fiorin et al.   MOLECULAR PHYSICS

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

Crystal Structure of Na + , K + -ATPase in the Na + -Bound State

(2013) Maria Nyblom et al.   SCIENCE

Intracellular Proton Access in a Cl−/H+ Antiporter

(2012) Hyun-Ho Lim et al.   PLOS BIOLOGY

MDpocket: open-source cavity detection and characterization on molecular dynamics trajectories

(2011) Peter Schmidtke et al.   BIOINFORMATICS

Protonation of key acidic residues is critical for the K+-selectivity of the Na/K pump

(2011) Haibo Yu et al.   NATURE STRUCTURAL & MOLECULAR BIOLOGY

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

(2010) Hanne Poulsen et al.   NATURE

P-type ATPases as drug targets: Tools for medicine and science

(2009) Laure Yatime et al.   BIOCHIMICA ET BIOPHYSICA ACTA-BIOENERGETICS

Fpocket: An open source platform for ligand pocket detection

(2009) Vincent Le Guilloux et al.   BMC BIOINFORMATICS

The C Terminus of Na+,K+-ATPase Controls Na+Affinity on Both Sides of the Membrane through Arg935

(2009) Mads S. Toustrup-Jensen et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

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

(2009) Takehiro Shinoda et al.   NATURE

Altered Na+ transport after an intracellular  -subunit deletion reveals strict external sequential release of Na+ from the Na/K pump

(2009) S. Yaragatupalli et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Crystal structure of the sodium-potassium pump (Na+,K+-ATPase) with bound potassium and ouabain

(2009) H. Ogawa et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Diverse Functional Consequences of Mutations in the Na+/K+-ATPase α2-Subunit Causing Familial Hemiplegic Migraine Type 2

(2008) Neslihan N. Tavraz et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Statistically optimal analysis of samples from multiple equilibrium states

(2008) Michael R. Shirts et al.   JOURNAL OF CHEMICAL PHYSICS

CHARMM-GUI: A web-based graphical user interface for CHARMM

(2008) Sunhwan Jo et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

The structure of the Na+,K+-ATPase and mapping of isoform differences and disease-related mutations

(2008) J. P. Morth et al.   PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY B-BIOLOGICAL SCIENCES