Computational Tools for Drug Discovery and Enzyme Design

The York Lab creates advanced technology solutions to meet the ever-changing challenges of important driving applications. The driving applications that are the main focus areas of our applied research are the study of molecular recognition and binding events important for Drug Discovery and catalytic mechanisms central to Nucleic Acid Enzyme Design. We develop innovative technology that integrates Quantum Biophysics methods with Deep-Learning Potentials from artificial intelligence that can be used with wide range of novel enhanced sampling and free energy methods within a Multiscale Modeling framework to provide predictive insight into wide range of problems.