Biological Transport of Drugs and Toxins

Our group has contributed to simulation of how chemical toxins like hydrogen sulfide, and biological agents like antimicrobial peptides can permeate cell membranes.

Realistic simulations of these complex systems require that we use more sophisticated simulation methods. Traditional methods assume that the distribution of electron density within the molecules is constant, neglecting electron polarization. Our group develops models that include the effects of electron polarization, which allows us to model these liquids more realistically.

Further Reading

1. Riahi, S., Rowley C.N. Why Can Hydrogen Sulfide Permeate Cell Membranes? J. Am. Chem. Soc. 2014, 136 (43), 1511

2. Riahi, S., Rowley, C.N. Solvation of Hydrogen Sulfide in Liquid Water and at the Water/Vapor Interface Using a Polarizable Force Field J. Phys. Chem. B 2014, 118 (5), 1373

3. Adluri, A. N. S., Murphy, J. N, Tozer, T. Rowley C.N. A Polarizable Force Field with a Sigma-Hole for Liquid and Aqueous Bromomethane. J. Phys. Chem. B 2015 doi: 10.1021/acs.jpcb.5b09041