Rebecca J. Howard

This study identifies molecular determinants of ligand recognition and efficacy in TRPM3's voltage sensor-like domain using a combination of structural and functional analyses.

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.

CryoLigATE improves ligand density resolution in cryo-EM maps using a deep learning framework, enhancing structural interpretation for drug discovery.

This paper reports cryo-EM structures of human α5β3 GABAARs with modulators, revealing activation mechanisms and differential responses to GABA and etomidate.

The paper identifies a conserved atomic interaction in inhibitory neurotransmitter receptors that stabilizes channel gating and explains disease-linked mutations.

The paper evaluates MSA perturbation methods on AlphaFold3 to improve sampling of alternative protein states, finding significant improvements in TM-scores compared to unperturbed AF3.

This study uses simulations to show that phosphatidylserine induces conformational changes in ADAM10, leading to its activation and reduced antibody binding.

This study uses molecular dynamics and electrophysiology to uncover the mechanism of pH sensing in the bacterial ion channel sTeLIC, identifying key Glu residues involved in alkaline gating.

The paper identifies progesterone chemotactile receptors in octopus hectocotylus, showing their evolution from neurotransmitter receptors and role in mating.

This study presents cryo-EM structures of human rho1 GABAA receptors bound to antagonist and agonist drugs, revealing distinct binding poses and conformational changes that explain their pharmacological effects.

The paper identifies a single main-chain hydrogen bond in the β2 subunit M2-M3 linker that inhibits GABAA receptor pore opening and is required to keep the unliganded channel closed.

This paper combines AlphaFold with small-angle scattering data to predict multiple conformational states of a membrane protein under specific conditions and their transition pathways.

The paper investigates how cardiolipin interacts with membrane proteins to stabilize them, using a model protein and simulations to identify key factors.

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

This study investigates how psychostimulant derivatives modulate the prokaryotic pentameric ligand-gated ion channel sTeLIC through a vestibular pocket, revealing a structure-function mechanism for allosteric potentiation.

The paper uses cryo-EM, molecular dynamics, and small-angle neutron scattering to characterize an open and closed state of the bacterial ion channel DeCLIC under acidic conditions, revealing structural and dynamic mechanisms of gating.

The paper reports cryo-EM structures of the calcium-sensitive channel DeCLIC, revealing calcium-binding sites and showing calcium stabilizes the flexible N-terminal domain.

This paper develops a method combining generative AI and molecular dynamics to improve ligand modeling in cryo-EM maps of protein-ligand complexes.

The paper improves modeling of cryo-EM maps for membrane proteins with multiple states using generative AI and density-guided simulations.

This study uses molecular dynamics simulations and Markov state modeling to predict an open state of GABAA receptors, showing chloride ion conductance and desensitization mechanisms.

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.

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.

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.

The paper indexes and analyzes 250,000 molecular dynamics simulation files to create a search engine prototype for MD data.

The paper uses cryo-EM to study the structure of the fungal pyruvate dehydrogenase complex, revealing two PX oligomer arrangements that explain stoichiometry variation and suggest therapeutic targets.