Research Description: 

40% of drug candidates that enter clinical trials fail due to poor permeability through cell membranes. Despite this, a detailed understanding of small molecule and peptide membrane permeability has not yet been achieved.  In order to accomplish this, the development of Asymmetric Boundary Conditions would be needed in order to run lipid bilayer Molecular Dynamic simulations involving ionic gradients more accurately and rapidly than previous methods.  With these in place, it will be possible to develop and calculate local diffusion using Potential of Mean Force methods.

Graduate Program: 
Chemistry and Biochemistry