Boston University | Center for Computational Science
HomeNews and EventsResearchEducationPeopleSeminarsFacilitiesContact Us

CCS Seminar
Friday - April 11, 2008
12:00 noon
Physics Research Building - Room 595

Professor John Straub
Chemistry Department - Boston University

"Molecular dynamics of proteins: The long and the short of it"


The elucidation of the fundamental principles defining energy transfer in proteins will only be possible through the parallel development of computational methods and theoretical models. A particular focus of our research is the development of increasingly accurate theoretical and computational models of protein vibrational dynamics on the picosecond timescale. We will report on our efforts to gain insight into the nature of mode specific energy transfer and signaling in proteins.

Aggregation of proteins of known sequence is linked to Alzheimer's disease and other neurodegenerative disorders. As a result of evidence suggesting that soluble low molecular weight (LMW) aggregates of amyloidogenic proteins are the primary cause of neurotoxicity, it has become urgent to understand the molecular mechanisms of formation of LMW oligomers. We will report on our efforts to probe the early events leading to oligomer formation through the use of extended molecular dynamics simulations.

copyright © 2006, Center for Computational Science | Boston University , MA, 02215