Publications
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2016. A Novel Bifunctional Alkylphenol Anesthetic Allows Characterization of gamma-Aminobutyric Acid, Type A (GABAA), Receptor Subunit Binding Selectivity in Synaptosomes.. J. Biol. Chem. 291:20473–86.
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2022. Open-channel structure of a pentameric ligand-gated ion channel reveals a mechanism of leaflet-specific phospholipid modulation. Nature Communications. 13
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2004. Overcoming free energy barriers using unconstrained molecular dynamics simulations. J. Chem. Phys.. 121:2904–2914.
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2014. A predicted binding site for cholesterol on the GABAA receptor.. Biophys. J.. 106:1938–1949.
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2006. Probing a model of a GPCR/ligand complex in an explicit membrane environment: The human cholecystokinin-1 receptor. Biophys. J.. 90:1232–1240.
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2015. Role of Internal Water on Protein Thermal Stability: The Case of Homologous G Domains.. J. Phys. Chem. B. 119:8939–49.
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2020. Scalable molecular dynamics on CPU and GPU architectures with NAMD. The Journal of Chemical Physics. 153
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2010. Single-spanning transmembrane domains in cell growth and cell-cell interactions: More than meets the eye? Cell Adh. Migr.. 4:313–324.
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2017. Smoothed biasing forces yield unbiased free energies with the extended-system Adaptive Biasing Force method. J. Phys. Chem. B. 121(15):3676–3685.
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2018. A Streamlined, General Approach for Computing Ligand Binding Free Energies and Its Application to GPCR-Bound Cholesterol.. Journal of Chemical Theory and Computation. 14:6560–6573.
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2014. Type VI secretion and bacteriophage tail tubes share a common assembly pathway.. Embo Rep.. 15:315–21.
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2008. United-Atom Acyl Chains for CHARMM Phospholipids. J. Phys. Chem. B.. 112:7008–7015.
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2013. Using collective variables to drive molecular dynamics simulations. Mol. Phys.. 111:3345–3362.