Friday - April 11, 2008
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.