2016. "Sampling errors in free energy simulations of small molecules in lipid bilayers", BBA Biomembranes, 1858(10):2539-2548. (Read)


2016. "Peptide Bond Isomerization in High-Temperature Simulations", J. Chem. Theory Comput. 12(4):1989-1999. (Read)


2015. "Can specific protein-lipid interactions stabilize an active state of the beta 2 adrenergic receptor?", Biophys. J., 109(8), 1652-1662. (Read)


2015. "Hydrophobic Gating of Ion Permeation in Magnesium Channel CorA", PLoS Comput. Biol., 11(7):e1004303. (Read)



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G protein-coupled receptors (GPCRs) are integral membrane proteins that transmit extracellular information into the cell. Although a third of all drugs target GPCRs, their mechanisms of signal transduction remain poorly understood. To enhance our understanding of GPCR function, we must define the mechanisms by which extracellular agonist binding induces receptor reorganization and subsequent activation of cytosolic signaling proteins. Concurrently, we must characterize the ways in which this process is influenced by different components of the richly heterogeneous cell membrane. 

teaching

CV

I believe that different people learn best in different ways, and that these differences should be embraced and valued. 

Publications

Neale

CURRENT RESEARCH

tRAINING

molecular biophysics