RESEARCH: CANCER
FOLDING PROJECT #12492 PROFILE

This project uses computer simulations to figure out how well drugs bind to their targets. Users create simulation tasks, which are then run on powerful computers. This helps researchers find new and better medicines.

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

These projects are relative binding free energy calculations orchestrated via alchemiscale.org.

Networks of alchemical transformations are submitted by alchemiscale users, and transformations that can be performed by Folding@Home are executed via these projects. This work, a collaboration between the Voelz and Shirts lab, seeks to test and apply OpenFreeEnergy methods for drug discovery.

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binding

The act of a molecule attaching to a target.

Binding refers to the interaction between molecules where one molecule (the ligand) attaches to another molecule (the receptor). This attachment can be temporary or long-lasting and is often essential for biological processes.

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free energy

A thermodynamic property that reflects the energy available to do useful work.

Free energy is a measure of the amount of energy available in a system to perform work. In biological systems, it helps determine the spontaneity of reactions and interactions.

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alchemiscale

A platform for collaborative drug discovery research.

Alchemiscale is a web-based platform that enables researchers to share and collaborate on projects related to drug discovery. It provides tools for performing simulations and analyzing data.

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Folding@Home

Distributed computing project for protein folding simulations.

Folding@Home is a volunteer computing project that utilizes the processing power of donated computers to simulate protein folding. This research helps understand how proteins fold and function, which is crucial for drug discovery.

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OpenFreeEnergy

A method for calculating binding free energy.

OpenFreeEnergy is a computational approach used to determine the energy required for molecules to bind to each other. It provides insights into drug-target interactions and helps in designing more effective drugs.

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drug discovery

The process of identifying and developing new medications.

Drug discovery is a complex and multi-stage process that involves identifying potential drug candidates, testing their efficacy and safety, and ultimately bringing them to market. It plays a crucial role in addressing various health challenges.