Folding project #15416, ENZYME-DYNAMICS research

Research section Research projects and references

Project #15416 overview

Project Summary AI Beta

This project looks at how enzymes change shape to bind with other molecules. By using computer simulations, scientists can see how small movements in the enzyme's active site affect its ability to attach to things like drugs. This knowledge can help us design better medicines and understand how proteins work.

Automated summary; simplified and may not be fully accurate.

Project team

Manager(s): Adrija Dutta
Institution: UIUC

Work unit

Atoms: 103,643
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

Large biomolecules essential for various biological functions.

Scientific: PharmaceuticalsBiotechnology / Structural Biology

Proteins are complex molecules that play vital roles in all living organisms. They perform a wide range of functions, including catalyzing biochemical reactions, transporting molecules, providing structural support, and regulating cellular processes.

Molecular

Relating to molecules or their interactions.

Scientific: PharmaceuticalsBiotechnology / Structural Biology

Molecular refers to anything at the level of individual atoms and molecules. This is often used in biology to describe interactions between molecules like proteins and DNA.

Dynamics

The motion and behavior of systems over time.

Scientific: PharmaceuticalsBiotechnology / Structural Biology

Dynamics describes how things move and change. In biology, this is often used to describe the movement of molecules or parts of cells.

Simulations

Computer-based models used to study complex systems.

Scientific: PharmaceuticalsBiotechnology / Computational Biology

Simulations are like computer experiments. Scientists use them to study things that are hard to observe in real life, like how molecules interact.

Enzymes

Biological catalysts that speed up chemical reactions.

Scientific: PharmaceuticalsBiotechnology / Metabolic Pathways

Enzymes are proteins that help speed up chemical reactions in living things. They're essential for processes like digestion and energy production.

Binding

The process of molecules attaching to each other.

Scientific: PharmaceuticalsBiotechnology / Drug Discovery

Binding describes how molecules stick together. This is important for many biological processes, like how drugs interact with their targets.

Ligand

A molecule that binds to a receptor or other target.

Scientific: PharmaceuticalsBiotechnology / Drug Discovery

A ligand is a molecule that can bind to another molecule, like a drug binding to a protein in the body.

Drug Discovery

The process of identifying and developing new medications.

Technical: PharmaceuticalsPharmaceuticals / Research and Development

Drug discovery is a complex process that involves finding new molecules that can treat diseases. This often includes testing thousands of compounds to find those that are effective and safe.

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	23,130,957	51,310	450.81	0 ^hrs 3 ^mins
2	GeForce RTX 4080 AD103 [GeForce RTX 4080]	Nvidia	AD103	19,003,913	51,310	370.37	0 ^hrs 4 ^mins
3	GeForce RTX 3090 GA102 [GeForce RTX 3090]	Nvidia	GA102	8,967,264	230,668	38.88	0 ^hrs 37 ^mins
4	GeForce RTX 3080 GA102 [GeForce RTX 3080]	Nvidia	GA102	8,944,059	51,310	174.31	0 ^hrs 8 ^mins
5	GeForce RTX 2080 Ti Rev. A TU102 [GeForce RTX 2080 Ti Rev. A] M 13448	Nvidia	TU102	7,357,203	51,310	143.39	0 ^hrs 10 ^mins
6	GeForce RTX 3070 Ti GA104 [GeForce RTX 3070 Ti]	Nvidia	GA104	5,675,987	253,395	22.40	1 ^hrs 4 ^mins
7	GeForce RTX 3070 Lite Hash Rate GA104 [GeForce RTX 3070 Lite Hash Rate]	Nvidia	GA104	5,552,265	51,310	108.21	0 ^hrs 13 ^mins
8	Radeon RX 6950 XT Navi 21 [Radeon RX 6950 XT]	AMD	Navi 21	4,631,709	51,310	90.27	0 ^hrs 16 ^mins
9	Radeon RX 9070(XT) Navi 48 [Radeon RX 9070(XT)]	AMD	Navi 48	4,472,774	51,310	87.17	0 ^hrs 17 ^mins
10	Radeon RX 7900XT/XTX/GRE Navi 31 [Radeon RX 7900XT/XTX/GRE]	AMD	Navi 31	4,056,878	59,489	68.20	0 ^hrs 21 ^mins
11	Radeon RX 6800(XT)/6900XT Navi 21 [Radeon RX 6800(XT)/6900XT]	AMD	Navi 21	3,615,431	51,310	70.46	0 ^hrs 20 ^mins
12	GeForce RTX 3060 Ti Lite Hash Rate GA104 [GeForce RTX 3060 Ti Lite Hash Rate]	Nvidia	GA104	3,563,662	51,310	69.45	0 ^hrs 21 ^mins
13	GeForce RTX 2080 Rev. A TU104 [GeForce RTX 2080 Rev. A] 10068	Nvidia	TU104	3,491,872	51,310	68.05	0 ^hrs 21 ^mins
14	GeForce RTX 2070 SUPER TU104 [GeForce RTX 2070 SUPER] 8218	Nvidia	TU104	3,205,338	51,310	62.47	0 ^hrs 23 ^mins
15	GeForce RTX 4060 AD107 [GeForce RTX 4060]	Nvidia	AD107	3,189,325	51,310	62.16	0 ^hrs 23 ^mins
16	GeForce RTX 2060 Super TU106 [GeForce RTX 2060 SUPER]	Nvidia	TU106	2,845,638	223,773	12.72	1 ^hrs 53 ^mins
17	Intel Arc B580 Graphics Battlemage G21 [Intel Arc B580 Graphics]	Intel	Battlemage G21	2,841,691	51,310	55.38	0 ^hrs 26 ^mins
18	GeForce GTX 1080 Ti GP102 [GeForce GTX 1080 Ti] 11380	Nvidia	GP102	2,475,690	51,310	48.25	0 ^hrs 30 ^mins
19	Radeon RX 9060(XT) Navi 44 [Radeon RX 9060(XT)]	AMD	Navi 44	2,432,113	51,310	47.40	0 ^hrs 30 ^mins

20	Radeon RX 6700(XT)/6800M Navi 22 XT-XL [Radeon RX 6700(XT)/6800M]	AMD	Navi 22 XT-XL	2,399,995	51,310	46.77	0 ^hrs 31 ^mins
21	GeForce RTX 2060 TU106 [Geforce RTX 2060]	Nvidia	TU106	2,122,890	200,211	10.60	2 ^hrs 16 ^mins
22	GeForce RTX 3060 Mobile / Max-Q GA106M [GeForce RTX 3060 Mobile / Max-Q]	Nvidia	GA106M	2,010,995	198,186	10.15	2 ^hrs 22 ^mins
23	GeForce RTX 3060 Lite Hash Rate GA106 [GeForce RTX 3060 Lite Hash Rate]	Nvidia	GA106	1,864,119	51,310	36.33	0 ^hrs 40 ^mins
24	GeForce GTX 1660 SUPER TU116 [GeForce GTX 1660 SUPER]	Nvidia	TU116	1,384,182	57,933	23.89	1 ^hrs 0 ^mins
25	GeForce GTX 1080 GP104 [GeForce GTX 1080] 8873	Nvidia	GP104	1,375,111	176,178	7.81	3 ^hrs 4 ^mins
26	GeForce GTX 1070 GP104 [GeForce GTX 1070] 6463	Nvidia	GP104	1,282,878	171,662	7.47	3 ^hrs 13 ^mins
27	GeForce GTX 980 Ti GM200 [GeForce GTX 980 Ti] 5632	Nvidia	GM200	1,259,325	169,981	7.41	3 ^hrs 14 ^mins
28	GeForce GTX 1660 TU116 [GeForce GTX 1660]	Nvidia	TU116	1,239,151	51,310	24.15	0 ^hrs 60 ^mins
29	P106-100 GP106 [P106-100]	Nvidia	GP106	893,956	51,310	17.42	1 ^hrs 23 ^mins
30	Radeon 880M/890M Strix Point [Radeon 880M/890M]	AMD	Strix Point	473,428	51,310	9.23	2 ^hrs 36 ^mins
31	Radeon PRO W6400 Navi 24 [Radeon PRO W6400]	AMD	Navi 24	411,508	51,310	8.02	2 ^hrs 60 ^mins
32	Quadro M5000 GM204GL [Quadro M5000]	Nvidia	GM204GL	383,233	51,310	7.47	3 ^hrs 13 ^mins
33	Radeon RX 6400/6500XT Navi 24 [Radeon RX 6400/6500XT]	AMD	Navi 24	317,850	107,324	2.96	8 ^hrs 6 ^mins
34	GeForce GTX 1050 Ti GP107 [GeForce GTX 1050 Ti] 2138	Nvidia	GP107	252,474	80,612	3.13	7 ^hrs 40 ^mins
35	Quadro P1000 GP107GL [Quadro P1000]	Nvidia	GP107GL	228,851	96,395	2.37	10 ^hrs 7 ^mins
36	Quadro K5200 GK110 [Quadro K5200]	Nvidia	GK110	225,931	51,310	4.40	5 ^hrs 27 ^mins
37	Quadro T400 Mobile TU117GLM [Quadro T400 Mobile]	Nvidia	TU117GLM	176,968	51,310	3.45	6 ^hrs 58 ^mins
38	GeForce GTX 1070 Mobile GP104BM [GeForce GTX 1070 Mobile] 6463	Nvidia	GP104BM	148,966	51,310	2.90	8 ^hrs 16 ^mins

Research: ENZYME-DYNAMICS Folding Project #15416

Project Summary AI Beta

Project team

Work unit

Official Project Description

Hardware Performance for Project 15416

GPU PPD Averages

Research: ENZYME-DYNAMICS Folding Project #15416

Project Summary AI Beta

Project team

Work unit

Related projects

GPU PPD Averages