Help us make Indico better by taking this survey! Aidez-nous à améliorer Indico en répondant à ce sondage !

May 26 – 31, 2024
Western University
America/Toronto timezone
Welcome to the 2024 CAP Congress Program website! / Bienvenue au siteweb du programme du Congrès de l'ACP 2024!

In Silico Study of the Early Stages of Aggregation of beta-Sheet Forming Antimicrobial Peptide GL13K

May 27, 2024, 10:30 AM
30m
PAB Rm 106 (cap. 96) (Physics & Astronomy Bldg, Western U.)

PAB Rm 106 (cap. 96)

Physics & Astronomy Bldg, Western U.

Invited Speaker / Conférencier(ère) invité(e) Condensed Matter and Materials Physics / Physique de la matière condensée et matériaux (DCMMP-DPMCM) (DCMMP) M1-7 Soft Condensed Matter I | Matière condensée molle I (DPMCM)

Speaker

Rachael Mansbach (Concordia University)

Description

Antimicrobial peptides (AMPs) are of growing interest as potential candidates that may offer more resilience against antimicrobial resistance than traditional antibiotic agents. In this article, we perform the first in silico study of the synthetic $\beta$ sheet-forming AMP GL13K. Through atomistic simulations of single and multi-peptide systems under different conditions, we are able to shine a light on the short timescales of early aggregation. We find that isolated peptide conformations are primarily dictated by sequence rather than charge, whereas changing charge has a significant impact on the conformational free energy landscape of multi-peptide systems. We demonstrate that the loss of charge-charge repulsion is a sufficient minimal model for experimentally observed aggregation. Overall, our work explores the molecular biophysical underpinnings of the first stages of aggregation of a unique AMP, laying necessary groundwork for its further development as an antibiotic candidate.

Keyword-1 Computational Biophysics
Keyword-2 Protein aggregation

Primary authors

Mohammadreza Niknam Hamidabad (Concordia University) Rachael Mansbach (Concordia University)

Co-authors

Lindsay Wright (Concordia University) Natalya Watson (Concordia University)

Presentation materials

There are no materials yet.