Computer Simulations Reveal a Novel Blocking Mode of the hERG Ion Channel by the Antiarrhythmic Agent Clofilium

Structure-based design of hERG-neutral antihypertensive oxazalone and imidazolone derivatives

(2018) Busecan Aksoydan et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Computational Tool for Fast in silico Evaluation of hERG K+ Channel Affinity

(2017) Giulia Chemi et al.   Frontiers in Chemistry

Interactions between amiodarone and the hERG potassium channel pore determined with mutagenesis and in silico docking

(2016) Yihong Zhang et al.   BIOCHEMICAL PHARMACOLOGY

Challenges of docking in large, flexible and promiscuous binding sites

(2016) Martin Kotev et al.   BIOORGANIC & MEDICINAL CHEMISTRY

An antiarrhythmic agent as a promising lead compound for targeting the hEAG1 ion channel in cancer therapy: insights from molecular dynamics simulations

(2016) Daniel Șterbuleac et al.   Chemical Biology & Drug Design

Compilation and physicochemical classification analysis of a diverse hERG inhibition database

(2016) Remigijus Didziapetris et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

New potential binding determinant for hERG channel inhibitors

(2016) P. Saxena et al.   Scientific Reports

Combined use ofSaccharomyces cerevisiae,Caenorhabditis elegansand patient fibroblasts leads to the identification of clofilium tosylate as a potential therapeutic chemical against POLG-related diseases

(2015) Laras Pitayu et al.   HUMAN MOLECULAR GENETICS

Solving Molecular Docking Problems with Multi-Objective Metaheuristics

(2015) María García-Godoy et al.   MOLECULES

Proline Scan of the hERG Channel S6 Helix Reveals the Location of the Intracellular Pore Gate

(2014) Samrat Thouta et al.   BIOPHYSICAL JOURNAL

Tuning hERG Out: Antitarget QSAR Models for Drug Development

(2014) Rodolpho Braga et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

CHARMM36 all-atom additive protein force field: Validation based on comparison to NMR data

(2013) Jing Huang et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Removal of Human Ether-à-go-go Related Gene (hERG) K+ Channel Affinity through Rigidity: A Case of Clofilium Analogues

(2013) Julien Louvel et al.   JOURNAL OF MEDICINAL CHEMISTRY

Computer Simulations of Structure–Activity Relationships for hERG Channel Blockers

(2011) Lars Boukharta et al.   BIOCHEMISTRY

UCSF Chimera, MODELLER, and IMP: An integrated modeling system

(2011) Zheng Yang et al.   JOURNAL OF STRUCTURAL BIOLOGY

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

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

CHARMM-GUI Membrane Builder for Mixed Bilayers and Its Application to Yeast Membranes

(2009) Sunhwan Jo et al.   BIOPHYSICAL JOURNAL

hERG Gating Microdomains Defined by S6 Mutagenesis and Molecular Modeling

(2008) Sarah L. Wynia-Smith et al.   JOURNAL OF GENERAL PHYSIOLOGY

Molecular Determinants of hERG Channel Block by Terfenadine and Cisapride

(2008) Kaichiro Kamiya et al.   JOURNAL OF PHARMACOLOGICAL SCIENCES

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

Ligand Binding to the Voltage-Gated Kv1.5 Potassium Channel in the Open State—Docking and Computer Simulations of a Homology Model

(2007) Martin Andér et al.   BIOPHYSICAL JOURNAL

Modeling the hERG potassium channel in a phospholipid bilayer: Molecular dynamics and drug docking studies

(2007) Matteo Masetti et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY