Potency-Enhancing Mutations of Gating Modifier Toxins for the Voltage-Gated Sodium Channel NaV1.7 Can Be Predicted Using Accurate Free-Energy Calculations

Rational Design of α-Conotoxin RegIIA Analogues Specifically Inhibiting the Human α3β2 Nicotinic Acetylcholine Receptor through Computational Scanning

(2020) Qingliang Xu et al.   ACS Chemical Neuroscience

Investigation of binding modes of spider toxin–human voltage-gated sodium channel subtybe 1.7

(2020) Shasha Gao et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Employing NaChBac for cryo-EM analysis of toxin action on voltage-gated Na+channels in nanodisc

(2020) Shuai Gao et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Enhancing Water Sampling in Free Energy Calculations with Grand Canonical Monte Carlo

(2020) Gregory A. Ross et al.   Journal of Chemical Theory and Computation

Water Thermodynamics of Peptide Toxin Binding Sites on Ion Channels

(2020) Binita Shah et al.   Toxins

Structural Basis for High-Affinity Trapping of the NaV1.7 Channel in Its Resting State by Tarantula Toxin

(2020) Goragot Wisedchaisri et al.   MOLECULAR CELL

Structural Basis of Nav1.7 Inhibition by a Gating-Modifier Spider Toxin

(2019) Hui Xu et al.   CELL

Predicting mutations deleterious to function in beta-lactamase TEM1 using MM-GBSA

(2019) Christopher Negron et al.   PLoS One

Relative Binding Affinity Prediction of Charge-Changing Sequence Mutations with FEP in Protein–Protein Interfaces

(2019) Anthony J. Clark et al.   JOURNAL OF MOLECULAR BIOLOGY

OPLS3e: Extending Force Field Coverage for Drug-Like Small Molecules

(2019) Katarina Roos et al.   Journal of Chemical Theory and Computation

Gating modifier toxins isolated from spider venom: Modulation of voltage-gated sodium channels and the role of lipid membranes

(2018) Akello J. Agwa et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Free Energy Perturbation Calculation of Relative Binding Free Energy between Broadly Neutralizing Antibodies and the gp120 Glycoprotein of HIV-1

(2017) Anthony J. Clark et al.   JOURNAL OF MOLECULAR BIOLOGY

Molecular Simulations of Disulfide-Rich Venom Peptides with Ion Channels and Membranes

(2017) Evelyne Deplazes   MOLECULES

Structures of closed and open states of a voltage-gated sodium channel

(2017) Michael J. Lenaeus et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Interaction of Tarantula Venom Peptide ProTx-II with Lipid Membranes Is a Prerequisite for Its Inhibition of Human Voltage-gated Sodium Channel NaV1.7

(2016) Sónia Troeira Henriques et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Single Residue Substitutions That Confer Voltage-Gated Sodium Ion Channel Subtype Selectivity in the NaV1.7 Inhibitory Peptide GpTx-1

(2016) Justin K. Murray et al.   JOURNAL OF MEDICINAL CHEMISTRY

Molecular basis of the interaction between gating modifier spider toxins and the voltage sensor of voltage-gated ion channels

(2016) Carus H. Y. Lau et al.   Scientific Reports

Voltage-Gated Sodium Channels: Structure, Function, Pharmacology, and Clinical Indications

(2015) Manuel de Lera Ruiz et al.   JOURNAL OF MEDICINAL CHEMISTRY

Engineering Potent and Selective Analogues of GpTx-1, a Tarantula Venom Peptide Antagonist of the NaV1.7 Sodium Channel

(2015) Justin K. Murray et al.   JOURNAL OF MEDICINAL CHEMISTRY

Accurate and Reliable Prediction of Relative Ligand Binding Potency in Prospective Drug Discovery by Way of a Modern Free-Energy Calculation Protocol and Force Field

(2015) Lingle Wang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Calculation of free energy changes due to mutations from alchemical free energy simulations

(2015) M. Harunur Rashid et al.   JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY

Analysis of the Structural and Molecular Basis of Voltage-sensitive Sodium Channel Inhibition by the Spider Toxin Huwentoxin-IV (μ-TRTX-Hh2a)

(2013) Natali A. Minassian et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Potency optimization of Huwentoxin-IV on hNav1.7: A neurotoxin TTX-S sodium-channel antagonist from the venom of the Chinese bird-eating spider Selenocosmia huwena

(2013) Jefferson D. Revell et al.   PEPTIDES

Applying Physics-Based Scoring to Calculate Free Energies of Binding for Single Amino Acid Mutations in Protein-Protein Complexes

(2013) Hege Beard et al.   PLoS One

The NaV1.7 sodium channel: from molecule to man

(2012) Sulayman D. Dib-Hajj et al.   NATURE REVIEWS NEUROSCIENCE

Targeting voltage sensors in sodium channels with spider toxins

(2010) Frank Bosmans et al.   TRENDS IN PHARMACOLOGICAL SCIENCES

Healthy skepticism: assessing realistic model performance

(2009) Scott P. Brown et al.   DRUG DISCOVERY TODAY

Tarantula Huwentoxin-IV Inhibits Neuronal Sodium Channels by Binding to Receptor Site 4 and Trapping the Domain II Voltage Sensor in the Closed Configuration

(2008) Yucheng Xiao et al.   JOURNAL OF BIOLOGICAL CHEMISTRY