RESEARCH: CANCER
FOLDING PROJECT #15308 PROFILE

This project looks at how graspetides, special ring-shaped proteins, are made. By using computer simulations, researchers will figure out the steps involved in creating these rings and see if different types of graspetides have unique ways of building their structures.

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

Graspetides are a class of ribosomally synthesized and post-translationally modified peptides (RiPPs) characterized by the ATP-grasp ligase–catalyzed macrolactam or macrolactone linkages in their structure.

These macrocycles impart structural stability and diverse bioactivities, including antimicrobial, antiviral, and enzyme inhibitory effects.

Graspetides are classified into distinct groups based on sequence motifs, cyclization patterns, and biosynthetic machinery.

While each group exhibits characteristic ring topologies, the molecular basis by which core peptide sequence and folding pathways dictate the order of ring formation remains poorly understood. In this study, we will investigate model species from multiple graspetide groups using atomic-level molecular dynamics (MD) simulations.

By comparing folding trajectories across these representative systems, we aim to identify conserved and group-specific determinants of ring pattern formation, and to assess whether distinct biosynthetic groups exhibit preferences for particular ring closure orders.

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Graspetides

A class of ribosomally synthesized and post-translationally modified peptides.

Graspetides are a unique type of protein made by living organisms. They have a ring-like structure that makes them very stable and useful for various applications like fighting infections or blocking enzymes.

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RiPPs

Ribosomally synthesized and post-translationally modified peptides.

RiPPs are a type of protein made by ribosomes (the cell's protein factories) that undergo further modifications after synthesis. These modifications often include the formation of rings, making them unique and useful.

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Macrolactam

A cyclic amide formed by a reaction between an amine and a carboxylic acid.

Macrolactam is a type of chemical ring formed when an amine (a molecule with nitrogen) reacts with a carboxylic acid. This structure is often found in peptides like graspetides.

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Macrolactone

A cyclic ester formed by a reaction between an alcohol and a carboxylic acid.

Macrolactone is another type of chemical ring found in some peptides. It's formed when an alcohol reacts with a carboxylic acid, creating a stable structure.

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Antimicrobial

Having the ability to kill or inhibit the growth of microorganisms.

Antimicrobial refers to substances that fight infections by killing or stopping the growth of germs like bacteria, viruses, and fungi. These are important for treating diseases.

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Molecular Dynamics (MD)

A computer simulation method used to study the movement and interactions of atoms and molecules over time.

Molecular Dynamics (MD) is a powerful tool used in computer simulations. It helps scientists understand how molecules move and interact with each other, which is crucial for studying things like drug design and protein folding.