Protonation state of inhibitors determines interaction sites within voltage-gated sodium channels

Physical basis of specificity and delayed binding of a subtype selective sodium channel inhibitor

(2018) Ben Corry   Scientific Reports

Structure of a eukaryotic voltage-gated sodium channel at near-atomic resolution

(2017) Huaizong Shen et al.   SCIENCE

Mutant bacterial sodium channels as models for local anesthetic block of eukaryotic proteins

(2016) Natalie E. Smith et al.   Channels

Molecular basis of ion permeability in a voltage‐gated sodium channel

(2016) Claire E Naylor et al.   EMBO JOURNAL

Exploring cells with targeted biosensors

(2016) Diana Pendin et al.   JOURNAL OF GENERAL PHYSIOLOGY

A generic implementation of replica exchange with solute tempering (REST2) algorithm in NAMD for complex biophysical simulations

(2015) Sunhwan Jo et al.   COMPUTER PHYSICS COMMUNICATIONS

Comparing the Ability of Enhanced Sampling Molecular Dynamics Methods To Reproduce the Behavior of Fluorescent Labels on Proteins

(2015) Katarzyna Walczewska-Szewc et al.   Journal of Chemical Theory and Computation

Structural basis of Nav1.7 inhibition by an isoform-selective small-molecule antagonist

(2015) S. Ahuja et al.   SCIENCE

Investigating the size and dynamics of voltage-gated sodium channel fenestrations

(2014) Joe A Kaczmarski et al.   Channels

Local anesthetic and antiepileptic drug access and binding to a bacterial voltage-gated sodium channel

(2014) C. Boiteux et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Prokaryotic NavMs channel as a structural and functional model for eukaryotic sodium channel antagonism

(2014) C. Bagneris et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Ion conduction and conformational flexibility of a bacterial voltage-gated sodium channel

(2014) Céline Boiteux et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Locating the Route of Entry and Binding Sites of Benzocaine and Phenytoin in a Bacterial Voltage Gated Sodium Channel

(2014) Lewis J. Martin et al.   PLoS Computational Biology

Molecular dynamics simulation of the partitioning of benzocaine and phenytoin into a lipid bilayer

(2013) Lewis J. Martin et al.   BIOPHYSICAL CHEMISTRY

Two Alternative Conformations of a Voltage-Gated Sodium Channel

(2013) Ching-Ju Tsai et al.   JOURNAL OF MOLECULAR BIOLOGY

Structure of a Prokaryotic Sodium Channel Pore Reveals Essential Gating Elements and an Outer Ion Binding Site Common to Eukaryotic Channels

(2013) David Shaya et al.   JOURNAL OF MOLECULAR BIOLOGY

Voltage sensor interaction site for selective small molecule inhibitors of voltage-gated sodium channels

(2013) K. McCormack et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Role of the C-terminal domain in the structure and function of tetrameric sodium channels

(2013) Claire Bagnéris et al.   Nature Communications

Exploring Volatile General Anesthetic Binding to a Closed Membrane-Bound Bacterial Voltage-Gated Sodium Channel via Computation

(2013) S. G. Raju et al.   PLoS Computational Biology

Automation of the CHARMM General Force Field (CGenFF) II: Assignment of Bonded Parameters and Partial Atomic Charges

(2012) K. Vanommeslaeghe et al.   Journal of Chemical Information and Modeling

Automation of the CHARMM General Force Field (CGenFF) I: Bond Perception and Atom Typing

(2012) K. Vanommeslaeghe et al.   Journal of Chemical Information and Modeling

Local anesthetic inhibition of a bacterial sodium channel

(2012) Sora Lee et al.   JOURNAL OF GENERAL PHYSIOLOGY

Crystal structure of an orthologue of the NaChBac voltage-gated sodium channel

(2012) Xu Zhang et al.   NATURE

Crystal structure of a voltage-gated sodium channel in two potentially inactivated states

(2012) Jian Payandeh et al.   NATURE

Structure of a bacterial voltage-gated sodium channel pore reveals mechanisms of opening and closing

(2012) Emily C. McCusker et al.   Nature Communications

On Conduction in a Bacterial Sodium Channel

(2012) Simone Furini et al.   PLoS Computational Biology

Molecular Mapping of General Anesthetic Sites in a Voltage-Gated Ion Channel

(2011) Annika F. Barber et al.   BIOPHYSICAL JOURNAL

Thermodynamic study of benzocaine insertion into different lipid bilayers

(2011) J. J. López Cascales et al.   JOURNAL OF CHEMICAL PHYSICS

Replica Exchange with Solute Scaling: A More Efficient Version of Replica Exchange with Solute Tempering (REST2)

(2011) Lingle Wang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Mechanism of Ion Permeation and Selectivity in a Voltage Gated Sodium Channel

(2011) Ben Corry et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The crystal structure of a voltage-gated sodium channel

(2011) Jian Payandeh et al.   NATURE

Molecular basis for class Ib anti-arrhythmic inhibition of cardiac sodium channels

(2011) Stephan A. Pless et al.   Nature Communications

Bacterial Carbonic Anhydrases as Drug Targets: Toward Novel Antibiotics?

(2011) Claudiu T. Supuran   Frontiers in Pharmacology

Discovery and biological evaluation of potent, selective, orally bioavailable, pyrazine-based blockers of the Nav1.8 sodium channel with efficacy in a model of neuropathic pain

(2010) Marc J.C. Scanio et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Subtype-selective Nav1.8 sodium channel blockers: Identification of potent, orally active nicotinamide derivatives

(2010) Michael E. Kort et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Molecular dynamics simulations of local anesthetic articaine in a lipid bilayer

(2010) Enamul H. Mojumdar et al.   BIOPHYSICAL CHEMISTRY

CHARMM general force field: A force field for drug-like molecules compatible with the CHARMM all-atom additive biological force fields

(2009) K. Vanommeslaeghe et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Study of the Benzocaine Transfer from Aqueous Solution to the Interior of a Biological Membrane

(2009) Rodolfo D. Porasso et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Sodium channel mutations and arrhythmias

(2009) Yanfei Ruan et al.   Nature Reviews Cardiology

Automated conformational energy fitting for force-field development

(2008) Olgun Guvench et al.   JOURNAL OF MOLECULAR MODELING

A temperature predictor for parallel tempering simulations

(2008) Alexandra Patriksson et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Effect of Local Anesthetic Lidocaine on Electrostatic Properties of a Lipid Bilayer

(2007) Carl-Johan Högberg et al.   BIOPHYSICAL JOURNAL

Electrostatic Contributions of Aromatic Residues in the Local Anesthetic Receptor of Voltage-Gated Sodium Channels

(2007) Christopher A. Ahern et al.   CIRCULATION RESEARCH