G. Brannigan

Propofol directly binds and inhibits skeletal muscle ryanodine receptor 1 (RyR1)

This study shows propofol directly binds and inhibits RyR1, reducing Ca2+ release and potentially protecting against malignant hyperthermia.

Computing absolute binding affinities by Streamlined Alchemical Free Energy Perturbation (SAFEP)

The paper introduces SAFEP, a framework for computing free energy of binding using alchemical free energy perturbation in NAMD, with a practical example on phenol to lysozyme.

Lipid nanodisc scaffold and size alters the structure of a pentameric ligand-gated ion channel

This study shows that different lipid nanodisc scaffolds and sizes alter the structure of the pentameric ligand-gated ion channel ELIC, with larger nanodiscs promoting more activated conformations.

Structural mechanism of leaflet-specific phospholipid modulation of a pentameric ligand-gated ion channel

The paper shows phosphatidylglycerol stabilizes the open state of ELIC by binding to a specific outer leaflet site, identified through structural and functional analyses.

Polyunsaturated fatty acids inhibit a pentameric ligand-gated ion channel through one of two binding sites

This study identifies two fatty acid binding sites in ELIC and shows that DHA selectively inhibits the channel by binding to a specific site in the agonist-bound state.

Direct Binding of Phosphatidylglycerol at Specific Sites Modulates Desensitization of a Pentameric Ligand-Gated Ion Channel

The paper shows that phosphatidylglycerol binds to and stabilizes the pentameric ligand-gated ion channel ELIC, reducing desensitization.

Competitive dewetting underlies site-specific binding of general anesthetics to GABA(A) receptors

This study calculates the affinity of general anesthetics for GABA(A) receptor intersubunit cavities using molecular dynamics and free energy perturbation, finding that water displacement predicts binding affinity.