RESEARCH: CANCER
FOLDING PROJECT #16999 PROFILE

This project uses computer simulations to study how small proteins called peptides fold. By comparing these simulations to real-world experiments, scientists hope to see if computers can be used to design new, useful peptides.

Note: This TLDR is a simplication and may not be 100% accurate.

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.

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peptides

short chains of amino acids

Peptides are short chains of amino acids that are linked together. They play many important roles in the body, such as acting as hormones, enzymes, and antibodies. Scientists study peptides because they can be used to develop new drugs and therapies.

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halogen bond

weak interaction between a halogen atom and an electron-rich region

A halogen bond is a type of weak chemical interaction that occurs between a halogen atom (like chlorine or bromine) and an electron-rich region, such as a lone pair of electrons. These bonds are important in many biological systems and can influence the shape and function of proteins.

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simulation

process of creating a computer model to mimic a real-world system

Simulation is the process of using a computer to create a model of a real-world system. This allows scientists to study how the system works and to predict its behavior under different conditions. Simulations are used in many fields, including biology, physics, and engineering.

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computational protein design

using computer algorithms to design new proteins with desired functions

Computational protein design is a field that uses computer algorithms to design new proteins with specific functions. This can be used to create proteins with new properties, such as increased stability or improved activity. Computational protein design has the potential to revolutionize many fields, including medicine and biotechnology.

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collaboration

working together with others on a project or task

Collaboration is the process of working together with others to achieve a common goal. This can involve sharing ideas, resources, and expertise. Collaboration is essential for scientific progress and innovation.