Integrating First Principles and Big-Data Analytics for Improved Biomolecular Simulations

Laws of physics combined with computational prowess has allowed us to simulate biological processes at a molecular level, which have a wide range of applications which include guiding experimental observations, designing drugs with molecular precision, and improving bio-sensor technology. However, the existing models use approximations that that limit scope of their applicability, due to the vast diversity and complexity of molecular processes in physiological environments. Thus, models have to be continually refined and updated, by incorporating more empirical data, or more physics. For my research project I will be working with Prof. Carsten Baldauf to aid in the development of models that better describe ion-protein interactions at molecular scales, since these interactions are crucial for almost every physiological process, but often lack a good description at such small scales. This will be done by incorporating more quantum level data into existing simulation models, and this requires intensive computational calculation of 1000s of amino acid structures, data analysis and statistical fitting.

Faculty Supervisor:

Dennis Salahub

Student:

Partner:

Fritz Haber Institute of the Max Planck Society

Discipline:

Physics

Sector:

Health and Related Sciences & Technology; Biotechnology; Nanotechnology; Quantum Science

University:

University of Calgary

Program: