Bulletin of the American Physical Society
APS March Meeting 2021
Volume 66, Number 1
Monday–Friday, March 15–19, 2021; Virtual; Time Zone: Central Daylight Time, USA
Session A13: Biomaterials I
8:00 AM–11:00 AM,
Monday, March 15, 2021
Sponsoring
Unit:
DBIO
Chair: Pupa Gilbert, University of Wisconsin - Madison
Abstract: A13.00002 : Determining Structure and Action Mechanism of Artificial Peptide LBF14 by Molecular Simulation*
8:36 AM–8:48 AM
Live
Presenter:
Roland Faller
(Chemical Engineering, University of California, Davis)
Authors:
Florian Solbach
(Chemical Engineering, University of California, Davis)
Roland Faller
(Chemical Engineering, University of California, Davis)
We analyze the structure of this peptide in free solution and bound to a lipid membrane. We also study the influence of protonation of His residues and determine the impact of a bound peptide on membrane structure. The simulations suggest that the peptide consists of a small helical section in an otherwise random structure. Histidine protonation appears to impact the stability of the helix, an effect that can potentially be explained by the electrostatic repulsion with the neighboring amino acid Ornithine. The secondary structure of the peptide did not change upon membrane interaction. However, a change in backbone dihedral angles allows two hydrophobic residues to immerse deeper into the membrane.
*Simulations were performed at RWTH Aachen under project thes0778.
FS acknowledges support by the DAAD (German Academic Exchange Service).
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