RESEARCH: CANCER
FOLDING PROJECT #15314 PROFILE

This project relates to graspetides, a type of molecule that fights germs and viruses. Scientists will use computer simulations to understand how graspetides fold into different shapes and how these shapes determine their abilities.

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.

---

Graspetides

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

Graspetides are a special type of peptide made by bacteria. They have unique rings that give them strength and allow them to do things like fight germs, viruses, and even stop enzymes from working.

---

RiPPs

Ribosomally synthesized and post-translationally modified peptides

RiPPs are a broad category of peptides created by ribosomes (the protein-making machines in cells) that then go through extra modifications after they are made. This gives them special properties.

---

ATP-grasp ligase

An enzyme that uses ATP to form chemical bonds.

ATP-grasp ligases are enzymes that use energy from ATP (the cell's main energy source) to join molecules together. They are important in making many different types of biomolecules.

---

Macrolactam

A cyclic amide formed by the reaction of a carboxylic acid with an amine group.

Macrolactam is a special type of ring structure made from parts of proteins. They are important in giving peptides strength and stability.

---

Macrolactone

A cyclic ester formed by the reaction of a carboxylic acid with an alcohol group.

Macrolactone is another type of ring structure made from parts of proteins. They are important in giving peptides strength and stability.

---

Molecular Dynamics (MD)

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

Molecular Dynamics (MD) simulations are like virtual experiments that let scientists see how atoms and molecules move and interact over time. They are used to understand how things work at the tiniest level.