Folding project #15413, ENZYME-DYNAMICS research

Research section Research projects and references

Project #15413 overview

Project Summary AI Beta

This project relates to understanding how proteins change shape to interact with other molecules. By using computer simulations, researchers are studying the flexibility of enzyme active sites to see how this affects binding to drugs or other substances. This knowledge can help develop new drugs, improve enzymes, and better understand protein function.

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 composed of chains of amino acids.

Scientific: BiotechnologyBiochemistry / Structural Biology

Proteins are essential macromolecules that perform a wide variety of functions in living organisms. They are involved in catalysis, transport, signaling, structure, and many other processes.

Function

The specific role or activity performed by a molecule or organism.

Scientific: BiotechnologyBiology / Molecular Biology

Function refers to the purpose or activity carried out by a biological entity. It can describe the role of a protein in a cell or the behavior of an organism in its environment.

Structure

The three-dimensional arrangement of atoms or molecules in a biological entity.

Scientific: BiotechnologyBiology / Structural Biology

Structure refers to the physical organization and spatial arrangement of molecules within a biological system. It is crucial for understanding how molecules interact and perform their functions.

Molecular Dynamics

A computational method used to simulate the movement of atoms and molecules over time.

Scientific: PharmaceuticalsBiophysics / Computational Biology

Molecular dynamics simulations are computer models that allow scientists to study the motion and interactions of atoms and molecules. These simulations provide insights into the behavior of biological systems at the atomic level.

Enzyme

A protein that catalyzes (speeds up) a chemical reaction.

Scientific: BiotechnologyBiochemistry / Enzymology

Enzymes are biological catalysts that accelerate biochemical reactions. They play vital roles in metabolism, digestion, and many other cellular processes.

Ligand

A molecule that binds to a specific receptor or protein.

Scientific: PharmaceuticalsPharmacology / Drug Discovery

Ligands are molecules that interact with target proteins, such as receptors or enzymes. They can activate or inhibit the function of these proteins.

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	23,129,503	34,834	663.99	0 ^hrs 2 ^mins
2	GeForce RTX 4080 AD103 [GeForce RTX 4080]	Nvidia	AD103	18,136,820	34,834	520.66	0 ^hrs 3 ^mins
3	GeForce RTX 3080 GA102 [GeForce RTX 3080]	Nvidia	GA102	8,441,493	34,834	242.33	0 ^hrs 6 ^mins
4	GeForce RTX 3090 GA102 [GeForce RTX 3090]	Nvidia	GA102	7,613,619	224,075	33.98	0 ^hrs 42 ^mins
5	GeForce RTX 2080 Ti Rev. A TU102 [GeForce RTX 2080 Ti Rev. A] M 13448	Nvidia	TU102	7,447,867	34,834	213.81	0 ^hrs 7 ^mins
6	Tesla V100 SXM2 16GB GV100GL [Tesla V100 SXM2 16GB] M 14899	Nvidia	GV100GL	5,995,205	34,834	172.11	0 ^hrs 8 ^mins
7	Radeon RX 6950 XT Navi 21 [Radeon RX 6950 XT]	AMD	Navi 21	5,488,947	34,834	157.57	0 ^hrs 9 ^mins
8	GeForce RTX 3070 Ti GA104 [GeForce RTX 3070 Ti]	Nvidia	GA104	5,351,298	200,313	26.71	0 ^hrs 54 ^mins
9	GeForce RTX 3070 Lite Hash Rate GA104 [GeForce RTX 3070 Lite Hash Rate]	Nvidia	GA104	5,342,405	34,834	153.37	0 ^hrs 9 ^mins
10	Radeon RX 7900XT/XTX/GRE Navi 31 [Radeon RX 7900XT/XTX/GRE]	AMD	Navi 31	5,180,324	38,401	134.90	0 ^hrs 11 ^mins
11	Radeon RX 9070(XT) Navi 48 [Radeon RX 9070(XT)]	AMD	Navi 48	4,800,807	35,446	135.44	0 ^hrs 11 ^mins
12	Radeon RX 6800(XT)/6900XT Navi 21 [Radeon RX 6800(XT)/6900XT]	AMD	Navi 21	3,680,093	54,314	67.76	0 ^hrs 21 ^mins
13	Intel Arc B580 Graphics Battlemage G21 [Intel Arc B580 Graphics]	Intel	Battlemage G21	3,455,746	34,834	99.21	0 ^hrs 15 ^mins
14	GeForce RTX 3060 Ti Lite Hash Rate GA104 [GeForce RTX 3060 Ti Lite Hash Rate]	Nvidia	GA104	3,426,453	34,834	98.37	0 ^hrs 15 ^mins
15	GeForce RTX 2080 Rev. A TU104 [GeForce RTX 2080 Rev. A] 10068	Nvidia	TU104	3,273,132	34,834	93.96	0 ^hrs 15 ^mins
16	GeForce RTX 2070 SUPER TU104 [GeForce RTX 2070 SUPER] 8218	Nvidia	TU104	2,994,817	34,834	85.97	0 ^hrs 17 ^mins
17	GeForce RTX 3060 Lite Hash Rate GA106 [GeForce RTX 3060 Lite Hash Rate]	Nvidia	GA106	2,671,645	34,834	76.70	0 ^hrs 19 ^mins
18	GeForce GTX 1080 Ti GP102 [GeForce GTX 1080 Ti] 11380	Nvidia	GP102	2,583,907	34,834	74.18	0 ^hrs 19 ^mins
19	Radeon RX 6700(XT)/6800M Navi 22 XT-XL [Radeon RX 6700(XT)/6800M]	AMD	Navi 22 XT-XL	2,345,180	34,834	67.32	0 ^hrs 21 ^mins

20	GeForce RTX 2060 TU106 [Geforce RTX 2060]	Nvidia	TU106	2,066,328	109,735	18.83	1 ^hrs 16 ^mins
21	Radeon RX 9060(XT) Navi 44 [Radeon RX 9060(XT)]	AMD	Navi 44	2,057,361	34,834	59.06	0 ^hrs 24 ^mins
22	GeForce RTX 3060 Mobile / Max-Q GA106M [GeForce RTX 3060 Mobile / Max-Q]	Nvidia	GA106M	1,809,532	147,155	12.30	1 ^hrs 57 ^mins
23	Arc Pro B50 Battlemage G21 [Arc Pro B50]	Unknown	Battlemage G21	1,556,961	34,834	44.70	0 ^hrs 32 ^mins
24	GeForce GTX 1080 GP104 [GeForce GTX 1080] 8873	Nvidia	GP104	1,503,059	139,734	10.76	2 ^hrs 14 ^mins
25	RTX A2000 GA106 [RTX A2000]	Nvidia	GA106	1,473,536	34,834	42.30	0 ^hrs 34 ^mins
26	RTX A2000 12GB GA106 [RTX A2000 12GB]	Nvidia	GA106	1,409,824	34,834	40.47	0 ^hrs 36 ^mins
27	GeForce GTX 1070 GP104 [GeForce GTX 1070] 6463	Nvidia	GP104	1,374,461	131,330	10.47	2 ^hrs 18 ^mins
28	GeForce GTX 980 Ti GM200 [GeForce GTX 980 Ti] 5632	Nvidia	GM200	1,317,550	134,086	9.83	2 ^hrs 27 ^mins
29	GeForce GTX 1660 TU116 [GeForce GTX 1660]	Nvidia	TU116	1,271,021	34,834	36.49	0 ^hrs 39 ^mins
30	RX 5600 OEM/5600XT/5700(XT) Navi 10 [RX 5600 OEM/5600XT/5700(XT)]	AMD	Navi 10	1,091,447	34,834	31.33	0 ^hrs 46 ^mins
31	P106-100 GP106 [P106-100]	Nvidia	GP106	888,469	34,834	25.51	0 ^hrs 56 ^mins
32	GeForce GTX 1650 SUPER TU116 [GeForce GTX 1650 SUPER]	Nvidia	TU116	783,459	112,150	6.99	3 ^hrs 26 ^mins
33	GeForce GTX 970 GM204 [GeForce GTX 970] 3494	Nvidia	GM204	669,974	34,834	19.23	1 ^hrs 15 ^mins
34	Radeon PRO W6400 Navi 24 [Radeon PRO W6400]	AMD	Navi 24	405,634	34,834	11.64	2 ^hrs 4 ^mins
35	GeForce GTX 1050 LP GP107 [GeForce GTX 1050 LP] 1862	Nvidia	GP107	392,871	34,834	11.28	2 ^hrs 8 ^mins
36	Quadro M5000 GM204GL [Quadro M5000]	Nvidia	GM204GL	377,710	34,834	10.84	2 ^hrs 13 ^mins
37	GeForce GTX 1650 TU116 [GeForce GTX 1650] 3091	Nvidia	TU116	352,418	91,839	3.84	6 ^hrs 15 ^mins
38	Radeon RX 6400/6500XT Navi 24 [Radeon RX 6400/6500XT]	AMD	Navi 24	315,119	82,163	3.84	6 ^hrs 15 ^mins
39	Radeon RX 6400 / 6500 XT Navi 24 [Radeon RX 6400 / 6500 XT]	AMD	Navi 24	313,042	34,834	8.99	2 ^hrs 40 ^mins

40	GeForce GTX 1050 Ti GP107 [GeForce GTX 1050 Ti] 2138	Nvidia	GP107	268,751	66,139	4.06	5 ^hrs 54 ^mins
41	Quadro P1000 GP107GL [Quadro P1000]	Nvidia	GP107GL	251,414	76,804	3.27	7 ^hrs 20 ^mins
42	Quadro K5200 GK110 [Quadro K5200]	Nvidia	GK110	228,158	34,834	6.55	3 ^hrs 40 ^mins
43	Quadro T400 Mobile TU117GLM [Quadro T400 Mobile]	Nvidia	TU117GLM	174,626	34,834	5.01	4 ^hrs 47 ^mins
44	GeForce GTX 1070 Mobile GP104BM [GeForce GTX 1070 Mobile] 6463	Nvidia	GP104BM	143,601	34,834	4.12	5 ^hrs 49 ^mins
45	GeForce GTX 1660 SUPER TU116 [GeForce GTX 1660 SUPER]	Nvidia	TU116	103,447	35,006	2.96	8 ^hrs 7 ^mins
46	GeForce GT 1030 GP108 [GeForce GT 1030]	Nvidia	GP108	70,417	43,121	1.63	14 ^hrs 42 ^mins
47	Quadro K620 GM107GL [Quadro K620]	Nvidia	GM107GL	33,502	34,834	0.96	24 ^hrs 57 ^mins
48	GeForce GT 710 GK208B [GeForce GT 710] 366	Nvidia	GK208B	9,762	34,834	0.28	85 ^hrs 38 ^mins

Research: ENZYME-DYNAMICS Folding Project #15413

Project Summary AI Beta

Project team

Work unit

Official Project Description

Hardware Performance for Project 15413

GPU PPD Averages

Research: ENZYME-DYNAMICS Folding Project #15413

Project Summary AI Beta

Project team

Work unit

Related projects

GPU PPD Averages