Biomolecular Engineering for Drug Design- Dr. MERT GUR

Tarih: 17.06.2014
Yer: BÜ BME Binası AZ-19 Kandilli

Elucidating the functional mechanisms of biomolecules and their interactions with other molecules is critical to the design of drugs. While wet-lab approaches and conventional molecular simulations can provide crucial information, many are unable to elucidate the atomistic details of functional motions. This talk will discuss how computational methods and engineering principles are effective in designing potent clinical drugs. I will present a novel multiscale method, called collective Molecular Dynamics, which can efficiently explore the functional transitions of drug targets at full-atomic level. I will next show how wet-lab experiments can be successfully combined with in silico approaches to elucidate the interaction of enzymes with their substrates. Finally, I will describe a new computational methodology to design inhibitors based on experimental data for protein aggregation.


About the Speaker:

Dr. Mert Gur earned his PhD degree in Computational Science and Engineering at Koç University in 2010 and his Bachelor’s degree from the Department of Mechanical engineering Department at Middle East Technical University in 2006. Immediately following his graduation, he started working as a postdoctoral associate in the Department of Computational and Systems Biology at the University of Pittsburgh’s School of Medicine.  During his time in this position, he became jointly appointed as a Lecturer in the Department of Mechanical Engineering and Material Science, Swanson School of Engineering at University of Pittsburgh.  Dr. Gur’s research interests are in the areas of (i) Computational simulation and modeling, (ii) Biomolecular machines, (iii) Protein physics, dynamics, and engineering (iv) Statistical Mechanics/Thermodynamics, and (v) Drug design.