Principal Investigator

Vladislav V Vassiliev ANUSF, DOI, Australian National University

Project Title

Application of Quantum Chemical Methods for Predicting Ligand Binding Energies in Drug Design

Brief Description for General Publications

The possibilities and potentialities of the quantum chemical methods for estimation of the target-ligand interaction energies are a largely unexplored area, so current project addresses this topic. The main goal of the project is a detailed evaluation of the potential and limitations of the MOZYME methodology for estimation of the target-ligand binding energies and its comparison with available experimental data. Project addresses following important issues: (1) maximum size of molecular system which can be explored within reasonable period of time; (2) possibility of truncation of large molecular system into the smaller one; (3) assessment of the current COSMO solvent model and its improvement; (4) development of a simple approach for estimation of the hydrophobic interactions for the implicit solvent model. Possible outcome includes fundamental issues in application of quantum chemical methodology to the large biological systems and possible practical application in drug design for assessing the obtained results from the simplified approaches.