Department of Chemistry and Biochemistry Seminar
- Friday, September 21, 2018 at 3:10pm
- Chemistry & Biochemistry Building, Byker - view map
Dr. Gerhard Koenig, Research Associate at the Institute for Quantitative Biomedicine of Rutgers University, will give a talk entitled "Quantitative predictions of chemical equilibria based on computer simulations."
Computer simulations are becoming increasingly important in design processes in biotechnology and pharmaceutical industry. Most of such applications involve the prediction of ligand binding, conformational changes, or chemical reactions. These processes are driven by free energy differences, which are also strongly dependent on the solvent environment (in form of the hydrophobic effect). We will discuss how such free energy differences can be determined from computer simulations, and what impacts the accuracy of such predictions. In addition, we show how the accuracy can be increased by combining classical mechanics with quantum-mechanical calculations. This will be exemplified based on hydration free energies and distribution coefficients. This will be exemplified based on solvation free energies of simple solutes and distribution coefficients of drug-like molecules.
- Doreen Brown