Folding project #15410, ENZYME-DYNAMICS research

Research section Research projects and references

Project #15410 overview

Project Summary AI Beta

This project relates to studying how enzymes change shape to bind with other molecules. By using computer simulations, scientists can see how the shape of an enzyme's active site affects its ability to interact with different substances. This knowledge could lead to new drugs, improved enzymes, and a better 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: 53,778
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 composed of amino acids, essential for various biological functions.

Scientific: PharmaceuticalBiotechnology / Structural Biology

Proteins are the workhorses of cells, carrying out a vast array of tasks. They are made up of chains of amino acids folded into complex 3D shapes. These shapes determine their function, which can include catalyzing reactions, transporting molecules, providing structure, and defending against pathogens.

Molecular Dynamics

A computational method for simulating the movement of atoms and molecules over time.

Scientific: PharmaceuticalBiotechnology / Computational Biology

Molecular dynamics simulations are used to study how molecules interact and change shape. By running these simulations on computers, scientists can gain insights into the behavior of proteins, DNA, and other biological systems.

Enzymes

Proteins that catalyze (speed up) biochemical reactions.

Scientific: PharmaceuticalBiotechnology / Biochemistry

Enzymes are essential for life. They facilitate the chemical reactions that occur within cells, such as breaking down food molecules, building new molecules, and replicating DNA.

Binding Pocket

A region on a protein's surface where a molecule (e.g., ligand) can bind.

Scientific: PharmaceuticalBiotechnology / Structural Biology

Binding pockets are like specialized cavities on proteins that allow them to interact with other molecules. These interactions are crucial for many biological processes, including enzyme function and drug binding.

Ligand

A molecule that binds to a specific receptor or binding site on another molecule.

Scientific: PharmaceuticalBiotechnology / Pharmacology

Ligands are molecules that bind to proteins, often triggering a biological response. Examples include hormones, neurotransmitters, and drugs.

Drug Discovery

The process of identifying and developing new medications.

Technical: PharmaceuticalPharmaceutical / Research & Development

Drug discovery is a complex and lengthy process that involves identifying potential drug candidates, testing their efficacy and safety in preclinical and clinical trials, and ultimately bringing them to market.

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	87,481,234	72,196	1211.72	0 ^hrs 1 ^mins
2	GeForce RTX 4080 AD103 [GeForce RTX 4080]	Nvidia	AD103	64,279,652	72,196	890.35	0 ^hrs 2 ^mins
3	GeForce GTX 1070 Mobile GP104BM [GeForce GTX 1070 Mobile] 6463	Nvidia	GP104BM	28,442,389	18,123	1569.41	0 ^hrs 1 ^mins
4	GeForce RTX 3080 Ti GA102 [GeForce RTX 3080 Ti]	Nvidia	GA102	9,387,718	161,698	58.06	0 ^hrs 25 ^mins
5	GeForce RTX 3080 GA102 [GeForce RTX 3080]	Nvidia	GA102	8,036,109	18,123	443.42	0 ^hrs 3 ^mins
6	GeForce RTX 3090 GA102 [GeForce RTX 3090]	Nvidia	GA102	7,922,321	91,232	86.84	0 ^hrs 17 ^mins
7	GeForce RTX 2080 Ti Rev. A TU102 [GeForce RTX 2080 Ti Rev. A] M 13448	Nvidia	TU102	6,991,585	18,123	385.79	0 ^hrs 4 ^mins
8	GeForce RTX 3070 Lite Hash Rate GA104 [GeForce RTX 3070 Lite Hash Rate]	Nvidia	GA104	5,296,265	18,123	292.24	0 ^hrs 5 ^mins
9	GeForce RTX 3070 Ti GA104 [GeForce RTX 3070 Ti]	Nvidia	GA104	5,048,647	124,310	40.61	0 ^hrs 35 ^mins
10	Radeon RX 6950 XT Navi 21 [Radeon RX 6950 XT]	AMD	Navi 21	4,469,711	18,123	246.63	0 ^hrs 6 ^mins
11	Radeon RX 9070(XT) Navi 48 [Radeon RX 9070(XT)]	AMD	Navi 48	3,950,561	19,338	204.29	0 ^hrs 7 ^mins
12	GeForce RTX 2080 Rev. A TU104 [GeForce RTX 2080 Rev. A] 10068	Nvidia	TU104	3,525,989	18,123	194.56	0 ^hrs 7 ^mins
13	GeForce RTX 3060 Ti Lite Hash Rate GA104 [GeForce RTX 3060 Ti Lite Hash Rate]	Nvidia	GA104	3,305,539	18,123	182.39	0 ^hrs 8 ^mins
14	Radeon RX 7900XT/XTX/GRE Navi 31 [Radeon RX 7900XT/XTX/GRE]	AMD	Navi 31	3,257,398	22,562	144.38	0 ^hrs 10 ^mins
15	GeForce RTX 2070 SUPER TU104 [GeForce RTX 2070 SUPER] 8218	Nvidia	TU104	3,054,037	18,123	168.52	0 ^hrs 9 ^mins
16	Intel Arc B580 Graphics Battlemage G21 [Intel Arc B580 Graphics]	Intel	Battlemage G21	3,022,025	18,123	166.75	0 ^hrs 9 ^mins
17	GeForce RTX 4060 AD107 [GeForce RTX 4060]	Nvidia	AD107	2,789,379	18,123	153.91	0 ^hrs 9 ^mins
18	Radeon RX 6800(XT)/6900XT Navi 21 [Radeon RX 6800(XT)/6900XT]	AMD	Navi 21	2,773,893	18,123	153.06	0 ^hrs 9 ^mins
19	GeForce GTX 1080 Ti GP102 [GeForce GTX 1080 Ti] 11380	Nvidia	GP102	2,692,046	18,123	148.54	0 ^hrs 10 ^mins

20	Radeon RX 6700(XT)/6800M Navi 22 XT-XL [Radeon RX 6700(XT)/6800M]	AMD	Navi 22 XT-XL	2,352,288	18,123	129.80	0 ^hrs 11 ^mins
21	GeForce RTX 3060 Lite Hash Rate GA106 [GeForce RTX 3060 Lite Hash Rate]	Nvidia	GA106	2,208,022	18,123	121.84	0 ^hrs 12 ^mins
22	GeForce RTX 2060 TU106 [Geforce RTX 2060]	Nvidia	TU106	2,066,798	97,098	21.29	1 ^hrs 8 ^mins
23	GeForce RTX 3060 Mobile / Max-Q GA106M [GeForce RTX 3060 Mobile / Max-Q]	Nvidia	GA106M	1,824,160	92,092	19.81	1 ^hrs 13 ^mins
24	GeForce GTX 1080 GP104 [GeForce GTX 1080] 8873	Nvidia	GP104	1,577,989	89,343	17.66	1 ^hrs 22 ^mins
25	GeForce GTX 1070 GP104 [GeForce GTX 1070] 6463	Nvidia	GP104	1,399,680	88,089	15.89	1 ^hrs 31 ^mins
26	GeForce GTX 1660 TU116 [GeForce GTX 1660]	Nvidia	TU116	1,386,462	18,123	76.50	0 ^hrs 19 ^mins
27	GeForce GTX 980 Ti GM200 [GeForce GTX 980 Ti] 5632	Nvidia	GM200	1,289,519	84,159	15.32	1 ^hrs 34 ^mins
28	GeForce GTX 1660 SUPER TU116 [GeForce GTX 1660 SUPER]	Nvidia	TU116	619,191	36,902	16.78	1 ^hrs 26 ^mins
29	GeForce RTX 3050 6GB GA107 [GeForce RTX 3050 6GB]	Nvidia	GA107	480,676	18,123	26.52	0 ^hrs 54 ^mins
30	Quadro T400 Mobile TU117GLM [Quadro T400 Mobile]	Nvidia	TU117GLM	405,012	18,123	22.35	1 ^hrs 4 ^mins
31	Quadro M5000 GM204GL [Quadro M5000]	Nvidia	GM204GL	365,864	18,123	20.19	1 ^hrs 11 ^mins
32	Radeon RX 6400/6500XT Navi 24 [Radeon RX 6400/6500XT]	AMD	Navi 24	314,522	53,219	5.91	4 ^hrs 4 ^mins
33	Radeon RX 6400 / 6500 XT Navi 24 [Radeon RX 6400 / 6500 XT]	AMD	Navi 24	288,023	18,123	15.89	1 ^hrs 31 ^mins
34	Quadro P1000 GP107GL [Quadro P1000]	Nvidia	GP107GL	245,822	49,116	5.00	4 ^hrs 48 ^mins
35	Quadro K5200 GK110 [Quadro K5200]	Nvidia	GK110	228,549	18,123	12.61	1 ^hrs 54 ^mins
36	Radeon PRO W6400 Navi 24 [Radeon PRO W6400]	AMD	Navi 24	224,908	18,123	12.41	1 ^hrs 56 ^mins
37	GeForce GT 1030 GP108 [GeForce GT 1030]	Nvidia	GP108	55,099	19,056	2.89	8 ^hrs 18 ^mins

Research: ENZYME-DYNAMICS Folding Project #15410

Project Summary AI Beta

Project team

Work unit

Official Project Description

Hardware Performance for Project 15410

GPU PPD Averages

Research: ENZYME-DYNAMICS Folding Project #15410

Project Summary AI Beta

Project team

Work unit

Related projects

GPU PPD Averages