In order to address longstanding questions about the function of several large and critical classes of membrane proteins, we have used molecular dynamics simulations in close coordination with complementary experimental approaches. Roughly one-third of all drugs act by binding to G-protein-coupled receptors (GPCRs) and either triggering or preventing receptor activation. We have used simulations to reveal the processes by which drugs bind to GPCRs, by which GPCRs transition between active and inactive states, and by which GPCRs stimulate G proteins and arrestins. Transporters shuttle molecules across cell membranes by alternating among distinct conformational states. We have captured the translocation process by unguided atomic-level simulations, providing an atomic-level description of alternating access transport. Finally, we have used simulations to reveal the molecular mechanisms of light-gated anion channels and to enable the design of the first protein that allows optical blocking of individual action potentials, a powerful tool for neuroscience research.<br/>

How does information cross the cell membrane?  An atomic-level perspective

2019 Spring National Meeting

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