Jeffrey Zhu

Solvation free energy is the transfer free energy of a molecule (solute) from the gas phase to the solvent phase. It is important for understanding the inter and intramolecular interactions that governs many physical and chemical properties of molecules in solvents. These include solubility, pKa, chemical reactivity and its distribution between two immiscible solvents. Accurate determination of these properties provides means to predict drug’s oral availability and ligand binding affinity in computer aided drug discovery. Due to this importance, the continuing optimization of the forcefield that describes the molecule and the solvent models that quantify the specific interactions between the solute and solvent remains an active area of research. The goal of my research is to evaluate the performance of the Generalized born and the Langevin dipole solvent models using opls-based forcefield using a benchmark set of common small organic molecules. The results from each method were then compared to literature values to assess each model’s accuracy.