A multiscale computational modelling approach predicts mechanisms of female sex risk in the setting of arousal-induced arrhythmias

Structure of the voltage-gated K+ channel Eag1 reveals an alternative voltage sensing mechanism

(2016) J. R. Whicher et al.   SCIENCE

Role of the pH in state-dependent blockade of hERG currents

(2016) Yibo Wang et al.   Scientific Reports

Estradiol regulates human QT-interval: acceleration of cardiac repolarization by enhanced KCNH2 membrane trafficking

(2015) Lars Anneken et al.   EUROPEAN HEART JOURNAL

Ivabradine prolongs phase 3 of cardiac repolarization and blocks the hERG1 (KCNH2) current over a concentration-range overlapping with that required to block HCN4

(2015) James P. Lees-Miller et al.   JOURNAL OF MOLECULAR AND CELLULAR CARDIOLOGY

Principles and standards for reporting animal experiments inThe Journal of PhysiologyandExperimental Physiology

(2015) David Grundy   JOURNAL OF PHYSIOLOGY-LONDON

Aromatase knockout mice reveal an impact of estrogen on drug-induced alternation of murine electrocardiography parameters

(2015) Junko Kurokawa et al.   JOURNAL OF TOXICOLOGICAL SCIENCES

Sex differences in the mechanisms underlying long QT syndrome

(2014) Guy Salama et al.   AMERICAN JOURNAL OF PHYSIOLOGY-HEART AND CIRCULATORY PHYSIOLOGY

Sex Differences in Cardiac Electrophysiology and Clinical Arrhythmias: Epidemiology, Therapeutics, and Mechanisms

(2014) Rafik Tadros et al.   CANADIAN JOURNAL OF CARDIOLOGY

In silico screening of the impact of hERG channel kinetic abnormalities on channel block and susceptibility to acquired long QT syndrome

(2014) Lucia Romero et al.   JOURNAL OF MOLECULAR AND CELLULAR CARDIOLOGY

Sex Differences in β-Adrenergic Responsiveness of Action Potentials and Intracellular Calcium Handling in Isolated Rabbit Hearts

(2014) Gregory S. Hoeker et al.   PLoS One

A human ether-á-go-go-related (hERG) ion channel atomistic model generated by long supercomputer molecular dynamics simulations and its use in predicting drug cardiotoxicity

(2014) Anwar Anwar-Mohamed et al.   TOXICOLOGY LETTERS

Automated Force Field Parameterization for Nonpolarizable and Polarizable Atomic Models Based on Ab Initio Target Data

(2013) Lei Huang et al.   Journal of Chemical Theory and Computation

Modeling of Open, Closed, and Open-Inactivated States of the hERG1 Channel: Structural Mechanisms of the State-Dependent Drug Binding

(2012) Serdar Durdagi et al.   Journal of Chemical Information and Modeling

ZINC: A Free Tool to Discover Chemistry for Biology

(2012) John J. Irwin et al.   Journal of Chemical Information and Modeling

Optimization of the Additive CHARMM All-Atom Protein Force Field Targeting Improved Sampling of the Backbone ϕ, ψ and Side-Chain χ1 and χ2 Dihedral Angles

(2012) Robert B. Best et al.   Journal of Chemical Theory and Computation

In silico Prediction of Sex-Based Differences in Human Susceptibility to Cardiac Ventricular Tachyarrhythmias

(2012) Pei-Chi Yang et al.   Frontiers in Physiology

Transmural Heterogeneity and Remodeling of Ventricular Excitation-Contraction Coupling in Human Heart Failure

(2011) Qing Lou et al.   CIRCULATION

Arrhythmia formation in subclinical (“silent”) long QT syndrome requires multiple insults: Quantitative mechanistic study using the KCNQ1 mutation Q357R as example

(2011) Thomas O'Hara et al.   HEART RHYTHM

Combined Receptor and Ligand-Based Approach to the Universal Pharmacophore Model Development for Studies of Drug Blockade to the hERG1 Pore Domain

(2011) Serdar Durdagi et al.   Journal of Chemical Information and Modeling

MATCH: An atom-typing toolset for molecular mechanics force fields

(2011) Joseph D. Yesselman et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Substrate binding and translocation of the serotonin transporter studied by docking and molecular dynamics simulations

(2011) Mari Gabrielsen et al.   JOURNAL OF MOLECULAR MODELING

Regional genomic regulation of cardiac sodium-calcium exchanger by oestrogen

(2011) Guojun Chen et al.   JOURNAL OF PHYSIOLOGY-LONDON

Oestrogen upregulates L-type Ca2+channels via oestrogen-receptor-α by a regional genomic mechanism in female rabbit hearts

(2011) Xiaoyan Yang et al.   JOURNAL OF PHYSIOLOGY-LONDON

Simulation of the Undiseased Human Cardiac Ventricular Action Potential: Model Formulation and Experimental Validation

(2011) Thomas O'Hara et al.   PLoS Computational Biology

Toward the estimation of the absolute quality of individual protein structure models

(2010) Pascal Benkert et al.   BIOINFORMATICS

So Little Source, So Much Sink: Requirements for Afterdepolarizations to Propagate in Tissue

(2010) Yuanfang Xie et al.   BIOPHYSICAL JOURNAL

Toward a Consensus Model of the hERG Potassium Channel

(2010) Anna Stary et al.   ChemMedChem

Transmural Dispersion of Repolarization in Failing and Nonfailing Human Ventricle

(2010) Alexey V. Glukhov et al.   CIRCULATION RESEARCH

Insights into the Molecular Mechanism of hERG1 Channel Activation and Blockade by Drugs

(2010) S. Durdagi et al.   CURRENT MEDICINAL CHEMISTRY

Gene-specific paradoxical QT responses during rapid eye movement sleep in women with congenital long QT syndrome

(2010) Paola A. Lanfranchi et al.   HEART RHYTHM

Trigger-specific risk factors and response to therapy in long QT syndrome type 2

(2010) James A. Kim et al.   HEART RHYTHM

Gender-related differences in ion-channel and transporter subunit expression in non-diseased human hearts

(2010) Nathalie Gaborit et al.   JOURNAL OF MOLECULAR AND CELLULAR CARDIOLOGY

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

Anisotropy of wave propagation in the heart can be modeled by a Riemannian electrophysiological metric

(2010) R. J. Young et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Stoichiometry of the KCNQ1 - KCNE1 ion channel complex

(2010) K. Nakajo et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Acute Effects of Sex Steroid Hormones on Susceptibility to Cardiac Arrhythmias: A Simulation Study

(2010) Pei-Chi Yang et al.   PLoS Computational Biology

Sex-dependent impairment of cardiac action potential conduction in type 1 diabetic rats

(2009) Yakhin Shimoni et al.   AMERICAN JOURNAL OF PHYSIOLOGY-HEART AND CIRCULATORY PHYSIOLOGY

Structure of the pore-helix of the hERG K+ channel

(2009) Guilhem Pages et al.   EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS

Side Chain Flexibilities in the Human Ether-a-go-go Related Gene Potassium Channel (hERG) Together with Matched-Pair Binding Studies Suggest a New Binding Mode for Channel Blockers

(2009) Ulrich Zachariae et al.   JOURNAL OF MEDICINAL CHEMISTRY

New Aspects for the Treatment of Cardiac Diseases Based on the Diversity of Functional Controls on Cardiac Muscles: Acute Effects of Female Hormones on Cardiac Ion Channels and Cardiac Repolarization

(2009) Junko Kurokawa et al.   JOURNAL OF PHARMACOLOGICAL SCIENCES

Sex, Age, and Regional Differences in L-Type Calcium Current Are Important Determinants of Arrhythmia Phenotype in Rabbit Hearts With Drug-Induced Long QT Type 2

(2008) Carl Sims et al.   CIRCULATION RESEARCH

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

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

Long-pore Electrostatics in Inward-rectifier Potassium Channels

(2008) Janice L. Robertson et al.   JOURNAL OF GENERAL PHYSIOLOGY

Control of Ion Selectivity in LeuT: Two Na+ Binding Sites with Two Different Mechanisms

(2008) Sergei Y. Noskov et al.   JOURNAL OF MOLECULAR BIOLOGY

Acute effects of oestrogen on the guinea pig and humanIKrchannels and drug-induced prolongation of cardiac repolarization

(2008) Junko Kurokawa et al.   JOURNAL OF PHYSIOLOGY-LONDON

Drug Binding to the Inactivated State Is Necessary but Not Sufficient for High-Affinity Binding to Human Ether-a-go-go-Related Gene Channels

(2008) M. J. Perrin et al.   MOLECULAR PHARMACOLOGY

The G604S-hERG mutation alters the biophysical properties and exerts a dominant-negative effect on expression of hERG channels in HEK293 cells

(2008) Jianhua Huo et al.   PFLUGERS ARCHIV-EUROPEAN JOURNAL OF PHYSIOLOGY

Plasma membrane Ca2+-ATPase: from a housekeeping function to a versatile signaling role

(2008) Marisa Brini   PFLUGERS ARCHIV-EUROPEAN JOURNAL OF PHYSIOLOGY

The Role of the Autonomic Nervous System in Sudden Cardiac Death

(2008) Marmar Vaseghi et al.   PROGRESS IN CARDIOVASCULAR DISEASES

State dependent dissociation of HERG channel inhibitors

(2007) D Stork et al.   BRITISH JOURNAL OF PHARMACOLOGY