Folding project #12603, ALCHEMICAL-BINDING-ENERGY research

Research section Research projects and references

Project #12603 overview

Project Summary AI Beta

Alchemiscale lets people design experiments to figure out how strongly molecules stick together. These experiments use computer power from Folding@Home to run simulations. Users create 'projects' with instructions for these simulations, and Folding@Home volunteers help complete them.

Automated summary; simplified and may not be fully accurate.

Project team

Manager(s): David L. Dotson
Institution: Chodera Lab

Work unit

Atoms: 100,000
Core: 0x26
Status: Public

Source material

Official Project Description

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.

Reading reference

Related Terms Glossary AI Beta

Automated high-level definitions; simplified and may not be fully accurate.

Relative binding free energy

Energy difference between a ligand bound and unbound to a target.

Scientific: PharmaceuticalsBiotechnology / Drug Discovery

Relative binding free energy is a measure of how strongly a molecule (ligand) binds to another molecule (target). It's calculated by comparing the energy of the bound complex to the energy of the unbound molecules. This value helps researchers understand the interactions between drugs and their targets, which is crucial for developing new therapies.

alchemiscale.org

A web-based platform for collaborative drug discovery.

Platform: PharmaceuticalsBiotechnology / Drug Discovery

Alchemiscale.org is a platform that allows researchers to share and collaborate on drug discovery projects. It provides tools for running simulations, analyzing data, and communicating with other scientists.

Networks

Interconnected systems of nodes and edges.

Technical: PharmaceuticalsBiotechnology / Drug Discovery

In the context of drug discovery, networks can refer to the interconnectedness of molecules, proteins, or genes. Understanding these networks can help researchers identify potential drug targets and predict how drugs might interact with biological systems.

alchemical transformations

Simulated chemical reactions and modifications.

Scientific: PharmaceuticalsBiotechnology / Computational Biology

Alchemical transformations are virtual experiments that simulate how molecules change chemically. In drug discovery, these simulations can be used to explore different drug candidates and understand how they interact with their targets.

PROJECTS

Platform for executing alchemical transformations

Acronym: PharmaceuticalsBiotechnology / Distributed Computing

PROJECTS is a platform within alchemiscale.org that allows users to submit and track alchemical transformation simulations. These simulations are often executed using distributed computing resources like Folding@Home.

Folding@Home

A distributed computing project that uses volunteered computer processing power for scientific research.

Platform: PharmaceuticalsBiotechnology / Distributed Computing

Folding@Home is a platform that harnesses the power of thousands of computers to simulate protein folding. This type of simulation is crucial for understanding how proteins function and designing new drugs.

GPU PPD Averages

Rank Project	Model Name Folding@Home Identifier	Make Brand	GPU Model	PPD Average	Points WU Average	WUs Day Average	WU Time Average
1	GeForce RTX 3090 GA102 [GeForce RTX 3090]	Nvidia	GA102	12,145,573	355,935	34.12	0 ^hrs 42 ^mins
2	GeForce GTX 1080 Ti GP102 [GeForce GTX 1080 Ti] 11380	Nvidia	GP102	4,326,390	52,100	83.04	0 ^hrs 17 ^mins
3	GeForce RTX 3060 Ti Lite Hash Rate GA104 [GeForce RTX 3060 Ti Lite Hash Rate]	Nvidia	GA104	3,667,407	52,100	70.39	0 ^hrs 20 ^mins
4	GeForce RTX 3060 Mobile / Max-Q GA106M [GeForce RTX 3060 Mobile / Max-Q]	Nvidia	GA106M	2,761,352	220,839	12.50	1 ^hrs 55 ^mins
5	GeForce RTX 3070 GA104 [GeForce RTX 3070]	Nvidia	GA104	1,944,990	195,189	9.96	2 ^hrs 25 ^mins
6	RTX A1000 GA107GL [RTX A1000]	Nvidia	GA107GL	1,659,304	52,100	31.85	0 ^hrs 45 ^mins
7	GeForce GTX 1650 SUPER TU116 [GeForce GTX 1650 SUPER]	Nvidia	TU116	1,596,721	185,485	8.61	2 ^hrs 47 ^mins

Research: ALCHEMICAL-BINDING-ENERGY Folding Project #12603

Project Summary AI Beta

Project team

Work unit

Official Project Description

Hardware Performance for Project 12603

GPU PPD Averages

Research: ALCHEMICAL-BINDING-ENERGY Folding Project #12603

Project Summary AI Beta

Project team

Work unit

Related projects

GPU PPD Averages