Folding project #15415, ENZYME-DYNAMICS research

Research section Research projects and references

Project #15415 overview

Project Summary AI Beta

This project relates to studying how enzymes change shape to interact with other molecules. By using computer simulations, researchers are looking at how these changes affect how enzymes bind to things like drugs. Understanding this could help develop new drugs and improve our understanding of how proteins work.

Automated summary; simplified and may not be fully accurate.

Project team

Manager(s): Adrija Dutta
Institution: UIUC

Work unit

Atoms: 81,948
Core: 0x24
Status: Public

Source material

Official Project Description

Protein function is closely linked to its dynamic structural behavior, particularly in regions involved in molecular recognition.

Using large-scale molecular dynamics simulations, we are studying intrinsic conformational variability across a diverse set of enzymes.

By analyzing binding pocket flexibility, structural rearrangements, and transient conformations, we aim to understand how active-site dynamics influence ligand binding.

These insights can support advances in drug discovery, enzyme engineering, and a deeper understanding of protein function.

Reading reference

Related Terms Glossary AI Beta

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

Protein

A large biomolecule made up of amino acids.

Scientific: PharmaceuticalBiotechnology / Structural Biology

Proteins are essential molecules found in all living organisms. They perform a wide range of functions, including catalyzing biochemical reactions, transporting molecules, providing structural support, and regulating cellular processes. Their complex three-dimensional structures enable them to interact with other molecules in specific ways.

Molecular dynamics

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

Technical: PharmaceuticalBiotechnology / Computational Biology

Molecular dynamics simulations are used to understand how molecules move and interact. They can be applied to study a wide range of systems, including proteins, DNA, and drug-target complexes. By simulating the movement of atoms over time, researchers can gain insights into the mechanisms underlying biological processes.

Binding pocket

A specific region on a protein where a ligand can bind.

Scientific: BiotechPharmacology / Drug Discovery

The binding pocket is a crucial site on proteins that allows them to interact with other molecules. Ligands, such as drugs or substrates, fit into these pockets and trigger specific biological responses. Understanding the structure and function of binding pockets is essential for drug design and development.

Ligand

A molecule that binds to a receptor or protein.

Scientific: BiotechPharmacology / Drug Discovery

Ligands are molecules that interact with specific target sites on proteins. They can be natural substances, like hormones, or synthetic compounds, such as drugs. Ligand binding often triggers cellular responses and plays a key role in various biological processes.

Drug discovery

The process of identifying and developing new drugs.

Process: BiotechPharmacology / Research & Development

Drug discovery is a complex and multi-stage process that involves identifying potential drug candidates, testing their effectiveness and safety, and ultimately bringing them to market. It requires expertise in various fields, including chemistry, biology, and medicine.

Enzyme

A protein that catalyzes a biochemical reaction.

Scientific: PharmaceuticalBiotechnology / Metabolism

Enzymes are biological catalysts that accelerate chemical reactions within living organisms. They play essential roles in various metabolic processes, such as digestion, energy production, and DNA replication.

Active-site

The region on an enzyme where the substrate binds and the reaction takes place.

Scientific: PharmaceuticalBiochemistry / Enzymology

The active site is a specialized region on an enzyme where substrates bind and undergo chemical transformations. The shape and chemical properties of the active site are crucial for enzyme specificity and catalytic activity.

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 5080 GB203 [GeForce RTX 5080]	Nvidia	GB203	23,568,758	34,714	678.94	0 ^hrs 2 ^mins
2	GeForce RTX 4080 AD103 [GeForce RTX 4080]	Nvidia	AD103	17,594,856	34,714	506.85	0 ^hrs 3 ^mins
3	GeForce RTX 3070 GA104 [GeForce RTX 3070]	Nvidia	GA104	12,896,569	34,714	371.51	0 ^hrs 4 ^mins
4	GeForce RTX 3080 GA102 [GeForce RTX 3080]	Nvidia	GA102	8,599,689	34,714	247.73	0 ^hrs 6 ^mins
5	GeForce RTX 3090 GA102 [GeForce RTX 3090]	Nvidia	GA102	8,542,556	58,057	147.14	0 ^hrs 10 ^mins
6	GeForce RTX 3080 Lite Hash Rate GA102 [GeForce RTX 3080 Lite Hash Rate]	Nvidia	GA102	6,787,618	34,714	195.53	0 ^hrs 7 ^mins
7	GeForce RTX 3070 Ti GA104 [GeForce RTX 3070 Ti]	Nvidia	GA104	5,809,179	34,714	167.34	0 ^hrs 9 ^mins
8	Radeon RX 7900XT/XTX/GRE Navi 31 [Radeon RX 7900XT/XTX/GRE]	AMD	Navi 31	5,297,860	34,714	152.61	0 ^hrs 9 ^mins
9	Radeon RX 6950 XT Navi 21 [Radeon RX 6950 XT]	AMD	Navi 21	5,261,333	34,714	151.56	0 ^hrs 10 ^mins
10	Intel Arc Pro B70 Battlemage G31 [Intel Arc Pro B70]	Intel	Battlemage G31	5,131,708	34,714	147.83	0 ^hrs 10 ^mins
11	Radeon RX 9070(XT) Navi 48 [Radeon RX 9070(XT)]	AMD	Navi 48	4,774,760	34,714	137.55	0 ^hrs 10 ^mins
12	Radeon RX 6800(XT)/6900XT Navi 21 [Radeon RX 6800(XT)/6900XT]	AMD	Navi 21	4,630,083	34,714	133.38	0 ^hrs 11 ^mins
13	GeForce RTX 3070 Lite Hash Rate GA104 [GeForce RTX 3070 Lite Hash Rate]	Nvidia	GA104	4,474,276	34,714	128.89	0 ^hrs 11 ^mins
14	GeForce RTX 3060 Ti GA104 [GeForce RTX 3060 Ti]	Nvidia	GA104	3,452,576	34,714	99.46	0 ^hrs 14 ^mins
15	GeForce RTX 3080 Mobile / Max-Q 8GB/16GB GA104M [GeForce RTX 3080 Mobile / Max-Q 8GB/16GB]	Nvidia	GA104M	3,339,804	34,714	96.21	0 ^hrs 15 ^mins
16	GeForce RTX 3060 Ti Lite Hash Rate GA104 [GeForce RTX 3060 Ti Lite Hash Rate]	Nvidia	GA104	3,333,415	34,714	96.03	0 ^hrs 15 ^mins
17	GeForce RTX 4060 AD107 [GeForce RTX 4060]	Nvidia	AD107	3,193,786	34,714	92.00	0 ^hrs 16 ^mins
18	Intel Arc B580 Graphics Battlemage G21 [Intel Arc B580 Graphics]	Intel	Battlemage G21	3,022,949	34,714	87.08	0 ^hrs 17 ^mins
19	GeForce GTX 1080 Ti GP102 [GeForce GTX 1080 Ti] 11380	Nvidia	GP102	2,800,496	34,714	80.67	0 ^hrs 18 ^mins

20	GeForce RTX 3060 GA106 [GeForce RTX 3060]	Nvidia	GA106	2,683,402	34,714	77.30	0 ^hrs 19 ^mins
21	GeForce RTX 2070 SUPER TU104 [GeForce RTX 2070 SUPER] 8218	Nvidia	TU104	2,622,096	34,714	75.53	0 ^hrs 19 ^mins
22	GeForce RTX 2060 Super TU106 [GeForce RTX 2060 Super]	Nvidia	TU106	2,366,126	144,827	16.34	1 ^hrs 28 ^mins
23	GeForce RTX 3060 Lite Hash Rate GA106 [GeForce RTX 3060 Lite Hash Rate]	Nvidia	GA106	2,235,542	34,714	64.40	0 ^hrs 22 ^mins
24	Radeon RX 6700(XT)/6800M Navi 22 XT-XL [Radeon RX 6700(XT)/6800M]	AMD	Navi 22 XT-XL	2,224,584	34,714	64.08	0 ^hrs 22 ^mins
25	GeForce RTX 2060 TU106 [Geforce RTX 2060]	Nvidia	TU106	1,988,535	150,310	13.23	1 ^hrs 49 ^mins
26	GeForce RTX 2070 Rev. A TU106 [GeForce RTX 2070 Rev. A]	Nvidia	TU106	1,987,347	153,480	12.95	1 ^hrs 51 ^mins
27	GeForce RTX 3060 Mobile / Max-Q GA106M [GeForce RTX 3060 Mobile / Max-Q]	Nvidia	GA106M	1,851,499	148,820	12.44	1 ^hrs 56 ^mins
28	GeForce GTX 1660 TU116 [GeForce GTX 1660]	Nvidia	TU116	1,499,388	34,714	43.19	0 ^hrs 33 ^mins
29	GeForce GTX 1080 GP104 [GeForce GTX 1080] 8873	Nvidia	GP104	1,478,764	138,485	10.68	2 ^hrs 15 ^mins
30	GeForce GTX 980 Ti GM200 [GeForce GTX 980 Ti] 5632	Nvidia	GM200	1,465,028	137,890	10.62	2 ^hrs 16 ^mins
31	GeForce GTX 1070 GP104 [GeForce GTX 1070] 6463	Nvidia	GP104	1,175,036	72,396	16.23	1 ^hrs 29 ^mins
32	GeForce GTX 1660 SUPER TU116 [GeForce GTX 1660 SUPER]	Nvidia	TU116	952,849	49,691	19.18	1 ^hrs 15 ^mins
33	GeForce GTX 970 GM204 [GeForce GTX 970] 3494	Nvidia	GM204	750,682	34,714	21.62	1 ^hrs 7 ^mins
34	GeForce GTX 1060 6GB GP106 [GeForce GTX 1060 6GB] 4372	Nvidia	GP106	653,019	34,714	18.81	1 ^hrs 17 ^mins
35	R9 Fury X/NANO Fiji XT [R9 Fury X/NANO]	AMD	Fiji XT	457,500	34,714	13.18	1 ^hrs 49 ^mins
36	Radeon PRO W6400 Navi 24 [Radeon PRO W6400]	AMD	Navi 24	407,080	34,714	11.73	2 ^hrs 3 ^mins
37	GeForce GTX 1050 LP GP107 [GeForce GTX 1050 LP] 1862	Nvidia	GP107	394,702	34,714	11.37	2 ^hrs 7 ^mins
38	GeForce GTX 1050 Ti GP107 [GeForce GTX 1050 Ti] 2138	Nvidia	GP107	381,891	88,040	4.34	5 ^hrs 32 ^mins
39	Quadro M5000 GM204GL [Quadro M5000]	Nvidia	GM204GL	378,903	34,714	10.91	2 ^hrs 12 ^mins

40	Quadro P1000 GP107GL [Quadro P1000]	Nvidia	GP107GL	256,891	77,251	3.33	7 ^hrs 13 ^mins
41	Quadro K5200 GK110 [Quadro K5200]	Nvidia	GK110	224,989	34,714	6.48	3 ^hrs 42 ^mins
42	Quadro T400 Mobile TU117GLM [Quadro T400 Mobile]	Nvidia	TU117GLM	180,551	34,714	5.20	4 ^hrs 37 ^mins

Research: ENZYME-DYNAMICS Folding Project #15415

Project Summary AI Beta

Project team

Work unit

Official Project Description

Hardware Performance for Project 15415

GPU PPD Averages

Research: ENZYME-DYNAMICS Folding Project #15415

Project Summary AI Beta

Project team

Work unit

Related projects

GPU PPD Averages