Steered Molecular Dynamics Simulations on Human beta Defensin Crossing Model Bacterial Lipid Membranes

Project Information

molecular-dynamics
Project Status: Complete
Project Region: CAREERS
Submitted By: Gaurav Khanna
Project Email: zhangl@uri.edu
Project Institution: University of Rhode Island
Anchor Institution: CR-University of Rhode Island

Mentors: Liqun Zhang
Students: Cole Pepin

Project Description

Human beta defensins (hBDs) are an important family of natural antimicrobial peptides (AMPs). They belong to the human innate immune system and have broad-spectrum of antimicrobial activities against yeast, fungi, and both Gram-positive and Gram-negative bacteria. It is widely accepted that hBDs kill bacteria by directly binding, disrupting bacterial lipid membrane, then forming pores. But the exact functional mechanism in molecular details is still elusive. Human beta defensins type 1 to 3 (abbreviated as hBD-1, hBD-2, and hBD-3) are the typical members in hBD family and they have distinct membrane crossing capabilities.

In this project, steered molecular dynamics simulations will be applied to predict the translocation of those three hBDs through explicit model Gram-negative membranes. The result will supply insight designing novel AMP based antibiotics in the future.

Additional Resources

Launch Presentation:
Wrap Presentation: 6

Project Information

molecular-dynamics
Project Status: Complete
Project Region: CAREERS
Submitted By: Gaurav Khanna
Project Email: zhangl@uri.edu
Project Institution: University of Rhode Island
Anchor Institution: CR-University of Rhode Island

Mentors: Liqun Zhang
Students: Cole Pepin

Project Description

Human beta defensins (hBDs) are an important family of natural antimicrobial peptides (AMPs). They belong to the human innate immune system and have broad-spectrum of antimicrobial activities against yeast, fungi, and both Gram-positive and Gram-negative bacteria. It is widely accepted that hBDs kill bacteria by directly binding, disrupting bacterial lipid membrane, then forming pores. But the exact functional mechanism in molecular details is still elusive. Human beta defensins type 1 to 3 (abbreviated as hBD-1, hBD-2, and hBD-3) are the typical members in hBD family and they have distinct membrane crossing capabilities.

In this project, steered molecular dynamics simulations will be applied to predict the translocation of those three hBDs through explicit model Gram-negative membranes. The result will supply insight designing novel AMP based antibiotics in the future.

Additional Resources

Launch Presentation:
Wrap Presentation: 6