RESEARCH: CANCER
FOLDING PROJECT #16998 PROFILE

This project uses computer simulations to study how small proteins called peptides fold. They're looking at peptides with special building blocks that can form strong bonds, and comparing the simulation results to real-world experiments. This helps them understand if computers can be used to design new proteins.

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 the Mate Erdelyi group at Uppsala University.

peptides

Short chains of amino acids linked together.

Peptides are short chains of amino acids that play important roles in many biological processes. They can act as hormones, enzymes, and signaling molecules. In biotechnology, peptides are often used in drug development and research.

halogen bond

A type of non-covalent interaction between atoms containing halogens (like fluorine, chlorine) and electron-rich regions.

Halogen bonds are a type of weak chemical attraction that occurs between molecules containing halogen atoms (such as fluorine or chlorine) and electron-rich areas in other molecules. These bonds play a role in protein folding, drug design, and material science.

simulation

A computer-based model that replicates a real-world process.

Simulation involves using computers to create models of complex systems and processes. In biotechnology, simulations are used to study protein folding, drug interactions, and other biological phenomena.

computational protein design

The use of computer algorithms to design new proteins with specific functions.

Computational protein design uses computer programs and mathematical models to create new proteins with desired properties. This approach has the potential to revolutionize drug development, materials science, and other fields.