Recent Advances in Simulations of Biological Processes and Bioengineering at MSC.

Nagarajan Vaidehi, Wely Floriano , Jeremy Kua, Georgios Zamanakos, Deepshika Datta, and William A. Goddard III

Collaborators:

Yi Tang, Kristi Kiick, Pin Wang, David Tirrell – Caltech

Ivan Dmochowski and Harry Gray - Caltech

Michael Singer and Gordon Shepherd – Yale School of Medicine

Bettina Malnic and Linda Buck – Harvard Medical School

Prasadarao Nemani and K.S. Kim – Children’s Hospital, Los Angeles

Eugene Roberts – City of Hope, Duarte

In the past year at Materials and Process Simulation Center we have demonstrated that our simulation techniques ranging from quantum mechanics to mesoscale dynamics have worked excellently for predicting structures of proteins and further their functional response, design of agonists for various receptor proteins and "smart" enzymes. This talk would focus on the various protocols developed using the simulation techniques and their applications. Applications to olfactory receptors, hormone receptors, e.coli outer membrane protein and p450 would be discussed. Applications to protein engineering in designing novel non-natural amino acids and using these non-natural amino acids in designing reversible hydrogels would be discussed. Our future prospects in nanotechnology and biotechnology would be discussed.

Funding for these projects were received from NICHD, ARO- MURI and NSF.