SCAN:Studying biomedically relevant systems by molecular simulation

SCAN Seminar- 9th February

Title: " Studying biomedically relevant systems by molecular simulation"

Speaker: Antonio M. Baptista

Affiliation: Head of Molecular Simulation Laboratory

Abstract:

The detailed conformational characterization of molecules of biomedical
interest is often a challenging and difficult task using experimental
techniques. Valuable insight about those molecules and their mode of
action can be obtained by molecular simulation methodologies, as
illustrated here for three different kinds of system: a small peptide, a
protein and a synthetic molecule. The peptide investigated is kyotorphin,
a small endogenous neuropeptide of analgesic action that binds to a
still-unknown specific receptor my means of a membrane-mediated process;
our study suggest that its receptor is of the opioid type and that its
conformation is optimized for binding upon association with the membrane.
The protein investigated is the human prion, associated with the
Creutzfeldt-Jakob disease and other amyloid pathologies; our study of its
pH-induced misfolding identifies the C-terminal domain as being the most
affected and leads us to propose a misfolding intermediate. The synthetic
molecules investigated are peptide dendrimers, a new class of tree-like
molecules composed of aminoacids; our study of several dendrimers
potentially binding vitamin B12 indicates the lack of a predominant folded
conformation and leads us to propose a dendrimer with better binding
properties. These three studies illustrate how molecular simulation
methods can complement experimental data by providing new working
hypotheses.