RESEARCH: CANCER
FOLDING PROJECT #16978 PROFILE

This project uses computer simulations to study how small proteins called peptides fold. Researchers are comparing the simulation results to real-world experiments to see if simulations can accurately predict protein shapes and help design new proteins. This is a collaboration between scientists at Uppsala University.

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 are the building blocks of proteins. They have a variety of functions in the body, including signaling, transporting molecules, and providing structural support.

halogen bond

A weak interaction between an atom containing a halogen and another electronegative atom.

Halogen bonds are weak interactions that occur between atoms containing halogens (like fluorine or chlorine) and other electronegative atoms. These bonds play important roles in protein structure and function.

simulation

The use of computer models to mimic real-world processes.

Simulations are used in many fields, including biotechnology, to study complex systems and predict their behavior. In computational biology, simulations can be used to model the folding of proteins or the interactions between molecules.

protein design

The process of creating proteins with specific properties.

Protein design is a rapidly growing field that aims to create proteins with novel functions or improved properties. This can involve using computational tools to design new protein sequences or modifying existing proteins.