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Project: Transport of divalent cations

Project: Transport of divalent cations

Divalent cations such as zinc or magnesium are essential for living organisms but the mechanisms by which they are transported into and out of the cell are not well understood at the molecular level. Classical molecular dynamics simulations of divalent ions are challenging because the high electric field strength near the ion leads to polarization effects that are not accurately accounted for in standard MD force fields. In this project you will explore alternative models for simulating divalent ions in order to find models that combine computational speed with sufficient accuracy to study transport of divalent ions with transporter proteins.

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Molecular mechanism of ligand recognition by the Mhp1 transporter

Molecular mechanism of ligand recognition by the Mhp1 transporter

The hydantoin transporter Mhp1 is a sodium?coupled secondary active transport protein of the nucleobase?cation?symport family and shares the widespread 5?helix inverted repeat transporter architecture. Our previous work showed Mhp1 functions according to the alternating access mechanism. In our new paper in EMBO J , we elucidate detailed events of substrate binding, through a combination of crystallography, molecular dynamics, site?directed mutagenesis, biochemical/biophysical assays, and the design and synthesis of novel ligands.

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Ian Kenney

Ian Kenney

Ian Kenney is a PhD graduate student in Physics. He started his PhD in 2017 but was working in the lab as an undergraduate since 2015. His current primary interest is in quantitative simulations of transporter proteins. He is also working on methods and protocols to accurately calculate solvation energies of small and drug-like molecules.

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PHY542/NAN542/PHY498 — Topics in Biophysics I

PHY542/NAN542/PHY498 — Topics in Biophysics I

This course is an introduction to biophysics for graduate and senior undergraduate students from physics, chemistry, engineering or related fields. The goal of this lecture is to give you the basics to understand and critically analyze recent publications in the interdisciplinary field of biophysics and develop a sense for how to model biological processes using physical principles.

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