Dr. Ana Ligia Scott
Computation & Systems Biology
UFABC
Santo Andre, Brazil

Monday, March 26, 2018
3:00 pm (CT)
3269 Beckman Institute

Abstract

For the last five years, The CBBL has been financed in his research regarding the understanding of Functional Movements and Conformational Changes of Proteins related with diseases as: neurodegenerative pathologies, Diabetes, HIV/AIDS and Cancer, using several techniques as: Normal Modes, Molecular Dynamics, Coarse Grained Models, QMMM and Machine Learning. This seminar will present two different studies about Conformational Changes and Functional Movements using different protocols. In the first study, we applied NM, MD and CG to obtain and characterize of transition states of Prion and proposed a aggregation model. In the second study, we apply the combination of MD, NM and QM/MM to identify conformational changes or movements reduce the reaction barrier of HIV Protease.