Project Code CHY2502 Computational Chemistry Molecular Dynamics
Molecular Dynamics MD
Understanding the interaction mechanisms of antimicrobial peptides and bacterial membrane
- Computational Chemistry
- Started from August 16, 2025
Abstract
Excess usage of antibiotics worldwide has led to the formation of many multi-drug-resistant strains of some of the most dangerous pathogens. This has created an urgency for the development of the replacement of antibiotic molecules. Antimicrobial peptides are molecules with long and short amino acid sequences that can be deployed to resist bacterial activities. The AMPs adsorb on bacterial cell-membrane and damage the membrane leading to the disintegration and rupture of the cell-membrane. The mechanism of AMP and cell-membrane interactions has long been studied experimentally and computationally. However, a general mechanism has not been proposed. In this project, we will be using state-of-the-art AMP database such as, dAMP, lAMP, etc., to choose AMP candidates based on their antimicrobial capabilities, design their 3D structure computationally and use atomistic and coarse-grain molecular dynamics simulations to study interactions between AMP candidates and model bacterial membrane structure.
Objectives
To computationally model and analyze how antimicrobial peptides (AMPs) interact with and disrupt bacterial cell membranes using molecular dynamics simulations in GROMACS, thereby elucidating the mechanisms underpinning their antimicrobial action.
Expected Outcomes
- Quantify how AMPs associate with, insert into, or deform bacterial membranes (e.g., binding depth, orientation, insertion angle).
- Identify and characterize key interaction pathways and modes of action—e.g., whether peptides induce pore formation, act via carpet-like mechanisms, or cause localized thinning
- Assess free energy changes over the simulation, possibly via PMF (Potential of Mean Force) calculations or related methods.
Team
Dr. Bibhab Bandhu Majumdar
PI, VIT-AP University
Ms. Nandhini
Project Fellow
16,864
Unit Used
Goal 120,000
Give Children a Safer and Happier Childhood
- Charity
- 5 days rem.