Ionic Channels as Targets for Drug Design: A Review on Computational Methods

In Search of Allosteric Modulators of α7-nAChR by Solvent Density Guided Virtual Screening

(2012) Raja Dey et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Computer Simulations of Structure–Activity Relationships for hERG Channel Blockers

(2011) Lars Boukharta et al.   BIOCHEMISTRY

Novel Positive Allosteric Modulators of the Human α7 Nicotinic Acetylcholine Receptor

(2011) Hugo R. Arias et al.   BIOCHEMISTRY

Microsecond Simulations Indicate that Ethanol Binds between Subunits and Could Stabilize an Open-State Model of a Glycine Receptor

(2011) Samuel Murail et al.   BIOPHYSICAL JOURNAL

Structural bases for the different anti-fibrillatory effects of chloroquine and quinidine

(2011) S. F. Noujaim et al.   CARDIOVASCULAR RESEARCH

Membrane-tethered peptides patterned after the TRP domain (TRPducins) selectively inhibit TRPV1 channel activity

(2011) Pierluigi Valente et al.   FASEB JOURNAL

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

Estrogen destabilizes microtubules through an ion-conductivity-independent TRPV1 pathway

(2011) Chandan Goswami et al.   JOURNAL OF NEUROCHEMISTRY

Principles of activation and permeation in an anion-selective Cys-loop receptor

(2011) Ryan E. Hibbs et al.   NATURE

The crystal structure of a voltage-gated sodium channel

(2011) Jian Payandeh et al.   NATURE

Mechanism of activation gating in the full-length KcsA K+ channel

(2011) S. Uysal et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Evolutionary approach to predicting the binding site residues of a protein from its primary sequence

(2011) Y. Y. Tseng et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Identification of a novel NR2B-selective NMDA receptor antagonist using a virtual screening approach

(2010) Laetitia Mony et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Down-State Model of the Voltage-Sensing Domain of a Potassium Channel

(2010) Eric V. Schow et al.   BIOPHYSICAL JOURNAL

Anesthetic Binding in a Pentameric Ligand-Gated Ion Channel: GLIC

(2010) Qiang Chen et al.   BIOPHYSICAL JOURNAL

Coordination Numbers of K+ and Na+ Ions Inside the Selectivity Filter of the KcsA Potassium Channel: Insights from First Principles Molecular Dynamics

(2010) Denis Bucher et al.   BIOPHYSICAL JOURNAL

Pharmacophoric Models and 3D QSAR Studies of the Adenosine Receptor Ligands

(2010) C. Tintori et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Amiloride Docking to Acid-sensing Ion Channel-1

(2010) Yawar J. Qadri et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Homology Modeling and Docking Evaluation of Aminergic G Protein-Coupled Receptors

(2010) Fiona M. McRobb et al.   Journal of Chemical Information and Modeling

Molecular simulations of ion channels: a quantum chemist’s perspective

(2010) Denis Bucher et al.   JOURNAL OF GENERAL PHYSIOLOGY

Dynamics of SecY Translocons with Translocation-Defective Mutations

(2010) Ana-Nicoleta Bondar et al.   STRUCTURE

Comparative modeling of the quaternary structure for the human TRPM8 channel and analysis of its binding features

(2009) Alessandro Pedretti et al.   BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES

Inhibitors of potassium channels KV1.3 and IK-1 as immunosuppressants

(2009) Stefano Pegoraro et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Peptidic modulators of protein-protein interactions: Progress and challenges in computational design

(2009) Mor Rubinstein et al.   BIOPOLYMERS

Molecular dynamics simulations of membrane channels and transporters

(2009) Fatemeh Khalili-Araghi et al.   CURRENT OPINION IN STRUCTURAL BIOLOGY

Comparative virtual screening and novelty detection for NMDA-GlycineB antagonists

(2009) Bjoern A. Krueger et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Structure and localisation of drug binding sites on neurotransmitter transporters

(2009) Aina W. Ravna et al.   JOURNAL OF MOLECULAR MODELING

Molecular modelling and QSAR analysis of some structurally diverse N-type calcium channel blockers

(2009) Jignesh Mungalpara et al.   JOURNAL OF MOLECULAR MODELING

Differential Role of the Menthol-Binding Residue Y745 in the Antagonism of Thermally Gated TRPM8 Channels

(2009) Annika Malkia et al.   Molecular Pain

Crystal structure of full-length KcsA in its closed conformation

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

Structural model of ρ1 GABACreceptor based on evolutionary analysis: Testing of predicted protein-protein interactions involved in receptor assembly and function

(2009) Larisa Adamian et al.   PROTEIN SCIENCE

Converting cold into pain

(2009) Carlos Belmonte et al.   EXPERIMENTAL BRAIN RESEARCH

Molecular Dynamics Simulation of Kv Channel Voltage Sensor Helix in a Lipid Membrane with Applied Electric Field

(2008) Manami Nishizawa et al.   BIOPHYSICAL JOURNAL

Potential Cation and H+ Binding Sites in Acid Sensing Ion Channel-1

(2008) Saher Afshan Shaikh et al.   BIOPHYSICAL JOURNAL

Peptidomimetics, a synthetic tool of drug discovery

(2008) Josef Vagner et al.   CURRENT OPINION IN CHEMICAL BIOLOGY

N-type Inactivation of the Potassium ChannelKcsAby theShakerB “Ball” Peptide

(2008) M. Luisa Molina et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

A new peptide docking strategy using a mean field technique with mutually orthogonal Latin square sampling

(2008) P. Arun Prasad et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Exploiting Ordered Waters in Molecular Docking

(2008) Niu Huang et al.   JOURNAL OF MEDICINAL CHEMISTRY

Molecular Modeling of the Full-length Human TRPV1 Channel in Closed and Desensitized States

(2008) G. Fernández-Ballester et al.   JOURNAL OF MEMBRANE BIOLOGY

Conformational Changes and Gating at the Selectivity Filter of Potassium Channels

(2008) Carmen Domene et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Structure of a potentially open state of a proton-activated pentameric ligand-gated ion channel

(2008) Ricarda J. C. Hilf et al.   NATURE

X-ray structure of a pentameric ligand-gated ion channel in an apparently open conformation

(2008) Nicolas Bocquet et al.   NATURE

Embedded cholesterol in the nicotinic acetylcholine receptor

(2008) G. Brannigan et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA