RESEARCH: CANCER
FOLDING PROJECT #12435 PROFILE

This project uses computer simulations to study how small proteins called peptides fold into specific shapes. Scientists are comparing these simulations to real-world experiments to see if they can accurately predict how peptides will fold, which could help design new drugs and materials.

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.

Peptides are short chains of amino acids linked together. They are important building blocks of proteins and have various biological functions.

Halogen Bond

A type of non-covalent bond between a halogen atom and an electron-rich molecule.

A halogen bond is a weak attraction between a halogen atom (like chlorine or fluorine) and an electron-rich molecule. These bonds are important in many biological processes and can be used to design new drugs.

Simulation

A computer-based representation of a real-world process.

Simulations use computers to mimic real-world processes. In this case, scientists are using simulations to study how proteins fold.

Computational Protein Design

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

Computational protein design uses computers to create new proteins with desired characteristics. This can be used to develop new drugs, enzymes, and other useful molecules.

Collaboration

The act of working together towards a common goal.

Collaboration involves people from different backgrounds and disciplines working together to achieve a shared objective. In this case, researchers are collaborating to study protein folding.