The Pore-Lipid Interface: Role of Amino-Acid Determinants of Lipophilic Access by Ivabradine to the hERG1 Pore Domain

Digging into Lipid Membrane Permeation for Cardiac Ion Channel Blocker d-Sotalol with All-Atom Simulations

(2018) Kevin R. DeMarco et al.   Frontiers in Pharmacology

Determinants of Isoform-Specific Gating Kinetics of hERG1 Channel: Combined Experimental and Simulation Study

(2018) Laura L. Perissinotti et al.   Frontiers in Physiology

Using Membrane Partitioning Simulations To Predict Permeability of Forty-Nine Drug-Like Molecules

(2018) Callum J. Dickson et al.   Journal of Chemical Information and Modeling

Potassium currents in the heart: functional roles in repolarization, arrhythmia and therapeutics

(2017) Nipavan Chiamvimonvat et al.   JOURNAL OF PHYSIOLOGY-LONDON

Towards a Structural View of Drug Binding to hERG K + Channels

(2017) Jamie I. Vandenberg et al.   TRENDS IN PHARMACOLOGICAL SCIENCES

Protocols for Molecular Modeling with Rosetta3 and RosettaScripts

(2016) Brian J. Bender et al.   BIOCHEMISTRY

Solubility, lipophilicity and membrane permeability of some fluoroquinolone antimicrobials

(2016) Svetlana V. Blokhina et al.   EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES

CHARMM36m: an improved force field for folded and intrinsically disordered proteins

(2016) Jing Huang et al.   NATURE METHODS

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

(2016) J. R. Whicher et al.   SCIENCE

New potential binding determinant for hERG channel inhibitors

(2016) P. Saxena et al.   Scientific Reports

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

(2016) Yibo Wang et al.   Scientific Reports

OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins

(2015) Edward Harder et al.   Journal of Chemical Theory and Computation

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

hERG Potassium Channel Blockade by the HCN Channel Inhibitor Bradycardic Agent Ivabradine

(2015) D. Melgari et al.   Journal of the American Heart Association

Cooperative subunit interactions mediate fast C-type inactivation of hERG1 K+channels

(2014) Wei Wu et al.   JOURNAL OF PHYSIOLOGY-LONDON

HERG1 channel agonists and cardiac arrhythmia

(2013) Michael C Sanguinetti   CURRENT OPINION IN PHARMACOLOGY

hERG Inhibitors with Similar Potency But Different Binding Kinetics Do Not Pose the Same Proarrhythmic Risk: Implications for Drug Safety Assessment

(2013) GIOVANNI Y. DI VEROLI et al.   JOURNAL OF CARDIOVASCULAR ELECTROPHYSIOLOGY

High-throughput screening of drug-binding dynamics to HERG improves early drug safety assessment

(2012) Giovanni Y. Di Veroli et al.   AMERICAN JOURNAL OF PHYSIOLOGY-HEART AND CIRCULATORY PHYSIOLOGY

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

MOLEonline 2.0: interactive web-based analysis of biomacromolecular channels

(2012) K. Berka et al.   NUCLEIC ACIDS RESEARCH

hERG K+ Channels: Structure, Function, and Clinical Significance

(2012) Jamie I. Vandenberg et al.   PHYSIOLOGICAL REVIEWS

Structure-based drug screening for G-protein-coupled receptors

(2012) Brian K. Shoichet et al.   TRENDS IN PHARMACOLOGICAL SCIENCES

hERG subunit composition determines differential drug sensitivity

(2011) N Abi-Gerges et al.   BRITISH JOURNAL OF PHARMACOLOGY

Drug-induced hERG Block and Long QT Syndrome

(2010) Harry J. Witchel   Cardiovascular Therapeutics

Evaluations of the Absolute and Relative Free Energies for Antidepressant Binding to the Amino Acid Membrane Transporter LeuT with Free Energy Simulations

(2010) Chunfeng Zhao 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

SYMPOSIUM REVIEW: Revealing the structural basis of action of hERG potassium channel activators and blockers

(2010) Matthew Perry et al.   JOURNAL OF PHYSIOLOGY-LONDON

Identifying and Characterizing Binding Sites and Assessing Druggability

(2009) Thomas A. Halgren   Journal of Chemical Information and Modeling

CHARMM: The biomolecular simulation program

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

A recombinant N-terminal domain fully restores deactivation gating in N-truncated and long QT syndrome mutant hERG potassium channels

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

Physiological Properties of hERG 1a/1b Heteromeric Currents and a hERG 1b-Specific Mutation Associated With Long-QT Syndrome

(2008) Harinath Sale et al.   CIRCULATION RESEARCH

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

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

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

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

State dependent dissociation of HERG channel inhibitors

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