![Mehtap Isik](https://www.mskcc.org/sites/default/files/styles/large/public/node/131782/3x2/isik_160504_23_1200x800.jpg)
I am interested in utilizing our understanding of intermolecular interactions to support drug discovery efforts with computational chemistry. My research focuses on the following areas: model systems for quantitative prediction of protein:ligand interactions with alchemical free energy methods; improving absolute free energy methods for predicting protein binding sites; evaluating computational pKa and lipophilicity predictions for small molecules; developing high-throughput fluorescence-based binding assays and analysis methods that can capture experimental uncertainties; predictive models of drug self-assembly for targeted nanomedicines.