Discovery of peptide ligands through docking and virtual screening at nicotinic acetylcholine receptor homology models

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

Inhibition of α9α10 nicotinic acetylcholine receptors prevents chemotherapy-induced neuropathic pain

(2017) Haylie K. Romero et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Structure and activity of contryphan-Vc2: Importance of the d -amino acid residue

(2017) Stephen B. Drane et al.   TOXICON

Genetic Algorithm Managed Peptide Mutant Screening: Optimizing Peptide Ligands for Targeted Receptor Binding

(2016) Matthew D. King et al.   Journal of Chemical Information and Modeling

Sensitivity in Binding Free Energies Due to Protein Reorganization

(2016) Nathan M. Lim et al.   Journal of Chemical Theory and Computation

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 simulation study of the unbinding of α-conotoxin [ϒ4E]GID at the α7 and α4β2 neuronal nicotinic acetylcholine receptors

(2016) Abishek Suresh et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Selective spider toxins reveal a role for the Nav1.1 channel in mechanical pain

(2016) Jeremiah D. Osteen et al.   NATURE

Structure-based discovery of opioid analgesics with reduced side effects

(2016) Aashish Manglik et al.   NATURE

X-ray structure of the human α4β2 nicotinic receptor

(2016) Claudio L. Morales-Perez et al.   NATURE

High-Affinity α-Conotoxin PnIA Analogs Designed on the Basis of the Protein Surface Topography Method

(2016) Igor E. Kasheverov et al.   Scientific Reports

From Mollusks to Medicine: A Venomics Approach for the Discovery and Characterization of Therapeutics from Terebridae Peptide Toxins

(2016) Aida Verdes et al.   Toxins

Structural insights into the mechanism of activation of the TRPV1 channel by a membrane-bound tarantula toxin

(2016) Chanhyung Bae et al.   eLife

From Foe to Friend: Using Animal Toxins to Investigate Ion Channel Function

(2015) Jeet Kalia et al.   JOURNAL OF MOLECULAR BIOLOGY

A computational design approach for virtual screening of peptide interactions across K + channel families

(2015) Craig A. Doupnik et al.   Computational and Structural Biotechnology Journal

Hydrophobic residues at position 10 of α-conotoxin PnIA influence subtype selectivity between α7 and α3β2 neuronal nicotinic acetylcholine receptors

(2014) Gene Hopping et al.   BIOCHEMICAL PHARMACOLOGY

Spatiotemporal specificity in cholinergic control of neocortical function

(2014) William Muñoz et al.   CURRENT OPINION IN NEUROBIOLOGY

Computational approaches for designing potent and selective analogs of peptide toxins as novel therapeutics

(2014) Serdar Kuyucak et al.   Future Medicinal Chemistry

Crystal structures of free and antagonist-bound states of human α9 nicotinic receptor extracellular domain

(2014) Marios Zouridakis et al.   NATURE STRUCTURAL & MOLECULAR BIOLOGY

Sample Limited Characterization of a Novel Disulfide-Rich Venom Peptide Toxin from Terebrid Marine Snail Terebra variegata

(2014) Prachi Anand et al.   PLoS One

Design and synthesis of α-conotoxin GID analogues as selective α4β2 nicotinic acetylcholine receptor antagonists

(2013) Jayati Banerjee et al.   BIOPOLYMERS

TRPV1 structures in distinct conformations reveal activation mechanisms

(2013) Erhu Cao et al.   NATURE

The α3β4* nicotinic acetylcholine receptor subtype mediates nicotine reward and physical nicotine withdrawal signs independently of the α5 subunit in the mouse

(2013) Kia J. Jackson et al.   NEUROPHARMACOLOGY

Chemical Chaperones Exceed the Chaperone Effects of RIC-3 in Promoting Assembly of Functional α7 AChRs

(2013) Alexander Kuryatov et al.   PLoS One

Structure of a pore-blocking toxin in complex with a eukaryotic voltage-dependent K+ channel

(2013) Anirban Banerjee et al.   eLife

In Silico and in Vitro Elucidation of BH3 Binding Specificity toward Bcl-2

(2012) Nir London et al.   BIOCHEMISTRY

Structure-Activity Studies on Alpha-Conotoxins

(2012) Markus Muttenthaler et al.   CURRENT PHARMACEUTICAL DESIGN

Structural plasticity and dynamic selectivity of acid-sensing ion channel–spider toxin complexes

(2012) Isabelle Baconguis et al.   NATURE

Intrathecal α-conotoxins Vc1.1, AuIB and MII acting on distinct nicotinic receptor subtypes reverse signs of neuropathic pain

(2012) I.A. Napier et al.   NEUROPHARMACOLOGY

Incorporation of Noncanonical Amino Acids into Rosetta and Use in Computational Protein-Peptide Interface Design

(2012) P. Douglas Renfrew et al.   PLoS One

A comparison of successful and failed protein interface designs highlights the challenges of designing buried hydrogen bonds

(2012) P. Benjamin Stranges et al.   PROTEIN SCIENCE

Ligand discovery from a dopamine D3 receptor homology model and crystal structure

(2011) Jens Carlsson et al.   Nature Chemical Biology

Real-Time PyMOL Visualization for Rosetta and PyRosetta

(2011) Evan H. Baugh et al.   PLoS One

Mapping the receptor site for  -scorpion toxins on a Na+ channel voltage sensor

(2011) J. Wang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Subtype-selective conopeptides targeted to nicotinic receptors:Concerted discovery and biomedical applications

(2010) Baldomero M Olivera et al.   Channels

Atypical α-Conotoxin LtIA fromConus litteratusTargets a Novel Microsite of the α3β2 Nicotinic Receptor

(2010) Sulan Luo et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Alternate States of Proteins Revealed by Detailed Energy Landscape Mapping

(2010) Michael D. Tyka et al.   JOURNAL OF MOLECULAR BIOLOGY

Sub-angstrom modeling of complexes between flexible peptides and globular proteins

(2010) Barak Raveh et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

Insight in nAChR subtype selectivity from AChBP crystal structures

(2009) Prakash Rucktooa et al.   BIOCHEMICAL PHARMACOLOGY

Computational design of affinity and specificity at protein–protein interfaces

(2009) John Karanicolas et al.   CURRENT OPINION IN STRUCTURAL BIOLOGY

Use of Acetylcholine Binding Protein in the Search for Novel α7 Nicotinic Receptor Ligands. In Silico Docking, Pharmacological Screening, and X-ray Analysis†

(2009) Chris Ulens et al.   JOURNAL OF MEDICINAL CHEMISTRY

Development and optimization of a high-throughput electrophysiology assay for neuronal α4β2 nicotinic receptors

(2009) Serguei S. Sidach et al.   JOURNAL OF NEUROSCIENCE METHODS

Nicotine binding to brain receptors requires a strong cation–π interaction

(2009) Xinan Xiu et al.   NATURE

Nicotinic receptors: allosteric transitions and therapeutic targets in the nervous system

(2009) Antoine Taly et al.   NATURE REVIEWS DRUG DISCOVERY

Macromolecular Modeling with Rosetta

(2008) Rhiju Das et al.   Annual Review of Biochemistry

Inhibition of Neuronal Nicotinic Acetylcholine Receptor Subtypes by α-Conotoxin GID and Analogues

(2008) Emma L. Millard et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Molecular Engineering of Conotoxins: The Importance of Loop Size to α-Conotoxin Structure and Function

(2008) Ai-Hua Jin et al.   JOURNAL OF MEDICINAL CHEMISTRY