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Tsong Prize for Ian Welland

Tsong Prize for Ian Welland

Undergraduate student Ian Welland was awarded the 2015 Tsong Prize for Undergraduate Research in the Department of Physics at Arizona State University for his work on Quantifying Solvent Kinetics with Kinetic Networks.

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Ian Kenney

Ian Kenney

Ian Kenney is an undergraduate major in physics. He is working on methods and protocols to accurately calculate solvation energies of small and drug-like molecules and he is also interested in large-scale simulations with millions of particles.

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Protein hydration

Protein hydration

Proteins interact with the surrounding water, and water molecules influence the binding of ligands and drugs to proteins profoundly. Coarse-grained analysis of water dynamics can be facilitated with a network model of hydration as shown here for the retinol binding protein CRBPII.

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Atomically detailed molecular dynamics simulations

Atomically detailed molecular dynamics simulations

Using molecular dynamics (MD) computer simulations we can study membrane proteins in atomic detail, down to the movements of individual water molecules. For example, the Mhp1 transporter protein shown here switches between three different functional states: A: outward facing; B: occluded; C: inward facing — as predicted byt the alternating access model.

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Ion channels

Ion channels

Ion channels are membrane proteins that play major roles in fast signal conduction in nerve cells and the brain. They consist of a water filled pore through which ions can flow. An external signal, such as a change in membrane potential or the binding of a neurotransmitter, can switch the pore from “open” to “closed”, a process termed gating.

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Simulations of membrane proteins

Simulations of membrane proteins

Many proteins in the living cell can be understood as molecular machines that use a source of energy to produce mechanical or chemical work. My lab’s primary interest is in those proteins located in the cell membrane that move nutrients, signalling molecules, or waste products into and out of the cell. We study their molecular mechanisms of action by detailed molecular dynamics simulations, which provide a “movie” of full atomic detail of a working protein.