R. J. Howard

An Allosteric Cholesterol Site in Glycine Receptors Characterized Through Molecular Simulations

The paper uses molecular simulations to identify state-dependent cholesterol interactions at an allosteric site in glycine receptors, linking lipid binding to receptor function and pharmaceutical relevance.

Divergent mechanisms of steroid inhibition in the human {rho}1 GABA(A) receptor

The paper characterizes the inhibitory mechanisms of two neuroactive steroids at the human {rho}1 GABAA receptor using cryo-EM, electrophysiology, and molecular dynamics simulations.

Symmetry-adapted Markov state models of closing, opening, and desensitizing in α7 nicotinic acetylcholine receptors

This study uses symmetry-adapted Markov state modeling to analyze conformational transitions in α7 nAChRs, revealing lipid modulation effects and asymmetric transition pathways between functional states.

Constant-pH molecular dynamics simulations of closed and open states of a proton-gated ion channel

This paper uses constant-pH molecular dynamics simulations to study pH-mediated conformational changes in the GLIC ion channel, identifying pH-sensitive residues and state-dependent pKa shifts.

Discovering cryptic pocket opening and binding of a stimulant derivative in a vestibular site of the 5-HT3A receptor

The paper identifies a stimulant derivative binding in a cryptic vestibular pocket of the 5-HT3A receptor using computational and experimental methods.

Automated simulation-based membrane-protein refinement into cryo-EM data

This paper introduces an automated method using density-guided molecular dynamics simulations to refine membrane-protein models into cryo-EM maps, showing improved model quality and pixel-size correction.

Structure and dynamics of differential ligand binding in the human {rho}-type GABA(A) receptor

This study presents cryo-EM structures of the human ρ1 GABAAR under different conditions, revealing structural mechanisms of gating and modulation with implications for pharmaceutical design.

Interactive computational and experimental approaches improve the sensitivity of periplasmic binding protein-based nicotine biosensors for measurements in biofluids

The paper develops a more sensitive nicotine biosensor, iNicSnFR12, capable of detecting nicotine in diluted biofluids at clinically relevant concentrations.

Discovery of lipid binding sites in a ligand-gated ion channel by integrating simulations and cryo-EM

The paper identifies lipid binding sites in the GLIC ion channel using cryo-EM and simulations, revealing state-dependent interactions in both closed and open conformations.

An α-π transition in S6 shapes the conformational cycle of the bacterial sodium channel NavAb

The paper identifies an α-π helix transition in the S6 helix of NavAb that enables pore opening and contributes to the conformational cycle of the bacterial sodium channel.

Biophysical characterization of calcium-binding and modulatory-domain dynamics in a pentameric ligand-gated ion channel

This study characterizes the structural dynamics of the calcium-sensitive channel DeCLIC using cryo-EM, SANS, and MD simulations, revealing conformational flexibility in the NTD and calcium binding site.

Differential interactions of resting, activated, and desensitized states of the α7 nicotinic acetylcholine receptor with lipidic modulators

This study characterizes the functional states of the α7 nicotinic acetylcholine receptor using computational methods, revealing state-dependent interactions with lipids and ligands.

An open state of a voltage-gated sodium channel involving a π-helix and conserved pore-facing Asparagine

This paper uses molecular modeling and simulations to propose a stable open state model for the NavMs channel, featuring a π-helix and conserved asparagine residue, resolving disputes about its functional annotation.

Probing effects of the SARS-CoV-2 E protein on membrane curvature and intracellular calcium

This study investigates the SARS-CoV-2 E protein's effects on membrane curvature and intracellular calcium, using experimental and computational methods.

Probing solution structure of the pentameric ligand-gated ion channel GLIC by small-angle neutron scattering

This study uses small-angle neutron scattering to examine conformational changes in the bacterial ion channel GLIC under resting and activating conditions, finding no evidence for divergent mechanisms.

A cationic lipid site at the outward transmembrane face of a pentameric ligand-gated ion channel

This study identifies a cationic lipid binding site on the outward face of the ELIC pLGIC, supported by simulations and mutagenesis, with implications for lipid modulation and drug design.

Markov state models of proton- and gate-dependent activation in a pentameric ligand-gated ion channel

The paper constructs Markov state models of GLIC channel gating using enhanced sampling and functional recordings, revealing protonation and mutation effects on conformational transitions and symmetrization.

Dynamic closed states of a ligand-gated ion channel captured by cryo-EM and simulations

The paper reports cryo-EM structures and simulations of GLIC under different pH conditions, revealing conformational changes and electrostatic remodeling during proton-induced gating.

Control of Cucumber green mottle mosaic virus in commercial greenhouse production with agricultural disinfectants and resistant cucumber varieties

This paper evaluates strategies to control cucumber green mottle mosaic virus in greenhouses using disinfectants and resistant cucumber varieties, finding that specific cleaning methods and certain varieties reduce infection spread.

Characterization of the dynamic resting state of a pentameric ligand-gated ion channel by cryo-electron microscopy and simulations

The paper uses cryo-EM and simulations to characterize the resting and activating states of GLIC, revealing structural changes and energy landscape dynamics.