TIGP--Molecular Dynamics Study of Peptide-Membrane Interaction
- LecturerDr. Hui-Hsu Gavin Tsai (Department of Chemistry, National Central University)
Host: Miss Elsa Pan - Time2010-04-01 (Thu.) 14:00 – 15:00
- LocationAuditorium 106 at new IIS Building
Abstract
Abstract:
Atomic details of the peptide-membrane interactions are not accessible
with most experimental means; computational methods can provide this
information complementing the experimental macroscopic views. In this
talk, I will present how we utilized multi-scale molecular dynamics
approaches to simulate the interfacial folding and membrane insertion
of Ab(25-35) peptide and Indolicidin antimicrobial peptide in a
spontaneous fashion. For the Ab(25-35) peptide study, I will
demonstrate how we correlated the configurations of Ab(25-35) peptide
and its mutants within membrane with their relative neurotoxicities
from the simulation results (Proteins 2010). For the study of
Indolicidin antimicrobial peptide, I will show how we differentiate
its antimicrobial and hemolytic mechanisms from microscopic point of
view (J. Mol. Biol. 2009). Using the mechanisms derived from
simulations, we have successfully designed a de novo peptide with
higher antimicrobial activity and lower hemolytic activity
simultaneously (in vitro).