RESEARCH: CANCER
FOLDING PROJECT #16976 PROFILE

This project uses computer simulations to study how small proteins called peptides fold. They are especially interested in comparing the simulation results to real-life experiments to see if computers can be used to design new, useful peptides.

This project simulates the folding dynamics of several cyclic and non-cyclic peptides with designed halogen bond donors and acceptors.

We are particularly interested in comparing simulation results to experimental data across many different sequences, to assess the viability of simulation-based computational protein design.

This is a collabation with Mate Erdelyis group at Uppsala University.

peptides

Short chains of amino acids.

Peptides are short chains of amino acids linked together. They play various roles in biological systems, such as acting as hormones, enzymes, and structural components.

halogen bond

A type of non-covalent interaction between atoms containing halogen (e.g., fluorine, chlorine) and electron-rich sites.

Halogen bonds are a type of weak attraction between molecules that involve a halogen atom (like fluorine or chlorine) and an electron-rich region in another molecule. They play important roles in protein structure and interactions.

simulation

The process of creating a model to imitate a real-world system.

Simulations are computer models that represent real-world processes. They can be used to study complex systems like protein folding or drug interactions.

protein design

The process of engineering proteins with desired properties.

Protein design involves using computational methods and laboratory techniques to create new proteins with specific functions, such as enzymes for industrial processes or antibodies for therapeutic use.