RESEARCH: CANCER
FOLDING PROJECT #12495 PROFILE

This project uses computer simulations to figure out how well drugs bind to their targets. People can submit ideas for these simulations through alchemiscale.org, and powerful computers run the calculations. This helps scientists develop new 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 two molecules, often a drug and its target protein. This interaction can be influenced by various factors such as shape, charge, and chemical properties. Understanding binding is crucial for drug development as it determines how effectively a drug can interact with its intended target.

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alchemiscale

A platform for distributed protein folding simulations.

Alchemiscale is a cloud-based platform that allows researchers to perform large-scale protein folding simulations. By leveraging the computational power of distributed computing, Alchemiscale enables the exploration of complex molecular interactions relevant to drug discovery and other areas of biomedicine.

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folding@home

Folding@Home

Folding@Home is a distributed computing project that uses volunteer computer resources to simulate protein folding. This research helps scientists understand how proteins fold into their complex 3D shapes, which is essential for their function and can provide insights into diseases.

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drug discovery

The process of identifying and developing new medications.

Drug discovery is a complex and multifaceted process involving the identification, evaluation, and development of new therapeutic agents. It encompasses various stages, from target identification to clinical trials, aiming to bring safe and effective drugs to market.

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openfreeenergy

A software package for calculating free energies.

OpenFreeEnergy is a computational chemistry software package used to estimate the free energy of molecular interactions. This information is valuable for drug discovery as it helps predict the binding affinity of potential drug candidates to their target proteins.