(Guest post by Kyle Beauchamp from the Chodera lab.)
In the Chodera lab, we’d like to understand how drugs bind to proteins, particularly for challenging diseases such as cancer or Alzheimer’s. To get to this point, however, will require a lot of hard work on simple systems—systems where we already “know the answer”.
T4 Lysozyme has been a key model system for understanding protein stability (Matthews, 2010). A version of T4 Lysozyme—with mutation L99A—binds a number of greasy molecules like benzene (see picture, PDBID 3DMX). Our hope is that a better understanding of how T4 Lysozyme L99A binds various molecules could lead us to better models for drug binding. (Mobley, 2007).
Project 10470 simulates T4 Lysozyme mutant L99A. These simulations will be used to improve models for ligand binding.