Folding project #17507, CANCER research

Research section Research projects and references

Project #17507 overview

Project Summary AI Beta

Scientists are using computer simulations to study how proteins called AURKA and N-MYC interact. They're looking at different versions of these proteins, some alone and some with attached molecules (ligands). Some simulations will be done at normal temperatures, while others will use higher temperatures to see how it affects the interactions.

Automated summary; simplified and may not be fully accurate.

Project team

Manager(s): Jiaye Guo
Institution: Chodera Lab // MSKCC

Work unit

Atoms: 50,047
Core: OPENMM_22
Status: Public

Source material

Official Project Description

Project 17505 is room-temperature vanilla simulation of an apo kinase AURKA : N-MYC complex to explore protein-protein interactions.
Project 17506 is room-temperature vanilla simulation of the kinase AURKA : N-MYC complex with ligand 1 bound to explore protein-protein interactions.
Project 17507 is room-temperature vanilla simulation of the kinase AURKA : N-MYC complex with ligand 2 bound to explore protein-protein interactions.
Project 17508 is high-temperature vanilla simulation of an apo kinase AURKA : N-MYC complex to explore protein-protein interactions.

Reading reference

Related Terms Glossary AI Beta

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

AURKA

Aurora Kinase A

Technical: Pharmaceutical ResearchBiotechnology / Molecular Biology

AURKA is a protein kinase involved in cell division. It plays a crucial role in regulating chromosome separation and ensuring accurate DNA replication during mitosis.

Kinase

An enzyme that catalyzes the transfer of a phosphate group from a high-energy molecule to a substrate.

Technical: Pharmaceutical ResearchBiotechnology / Molecular Biology

Kinases are essential for numerous cellular processes, including signal transduction, metabolism, and cell growth. They play a vital role in regulating various biological pathways.

N-MYC

Neuroblastoma MYC Proto-Oncogene

Technical: Pharmaceutical ResearchBiotechnology / Molecular Biology

N-MYC is a gene that encodes for a protein involved in cell growth and proliferation. Its overexpression is often associated with cancer development, particularly neuroblastoma.

Protein-protein interactions

The physical association between two or more protein molecules.

Technical: Pharmaceutical ResearchBiotechnology / Molecular Biology

Protein-protein interactions are crucial for various cellular processes, including signal transduction, enzymatic activity, and DNA replication. Understanding these interactions is essential for comprehending complex biological systems.

Ligand

A molecule that binds to a specific receptor or protein.

Technical: Pharmaceutical ResearchBiotechnology / Molecular Biology

Ligands play vital roles in cellular signaling pathways, enzyme regulation, and drug action. They can be small molecules, proteins, or other macromolecules.

Simulation

The process of imitating a real-world system or phenomenon using computer models.

Technical: Pharmaceutical ResearchBiotechnology / Computational Biology

Simulations are widely used in biotechnology to study complex biological processes, predict drug interactions, and design new therapeutic strategies. They allow researchers to explore scenarios that are difficult or impossible to recreate in the laboratory.

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 GTX 980 GM204 [GeForce GTX 980] 4612	Nvidia	GM204	597,104	51,266	11.65	2 ^hrs 4 ^mins
2	GeForce GTX 970 GM204 [GeForce GTX 970] 3494	Nvidia	GM204	490,220	48,031	10.21	2 ^hrs 21 ^mins
3	GeForce GTX 780 Ti GK110 [GeForce GTX 780 Ti] 5046	Nvidia	GK110	457,118	46,798	9.77	2 ^hrs 27 ^mins
4	GeForce GTX 780 GK110 [GeForce GTX 780] 3977	Nvidia	GK110	385,718	44,527	8.66	2 ^hrs 46 ^mins
5	GeForce GTX 1050 Ti Mobile GP107M [GeForce GTX 1050 Ti Mobile]	Nvidia	GP107M	297,365	40,691	7.31	3 ^hrs 17 ^mins
6	GeForce GTX 960 GM206 [GeForce GTX 960] 2308	Nvidia	GM206	245,445	38,113	6.44	3 ^hrs 44 ^mins
7	Quadro P5000 GP104GL [Quadro P5000]	Nvidia	GP104GL	234,991	37,591	6.25	3 ^hrs 50 ^mins
8	GeForce GTX 1050 Mobile GP107M [GeForce GTX 1050 Mobile]	Nvidia	GP107M	209,569	36,222	5.79	4 ^hrs 9 ^mins
9	GeForce GTX 680 GK104 [GeForce GTX 680] 3250	Nvidia	GK104	188,846	34,990	5.40	4 ^hrs 27 ^mins
10	GeForce GTX 660 Ti GK104 [GeForce GTX 660 Ti] 2634	Nvidia	GK104	171,262	33,334	5.14	4 ^hrs 40 ^mins
11	GeForce GTX 760 GK104 [GeForce GTX 760] 2258	Nvidia	GK104	158,871	32,951	4.82	4 ^hrs 59 ^mins
12	GeForce GTX 750 Ti GM107 [GeForce GTX 750 Ti] 1389	Nvidia	GM107	123,102	30,193	4.08	5 ^hrs 53 ^mins
13	Quadro P620 GP107GL [Quadro P620]	Nvidia	GP107GL	121,949	30,300	4.02	5 ^hrs 58 ^mins
14	Quadro K2200 GM107GL [Quadro K2200]	Nvidia	GM107GL	108,705	29,113	3.73	6 ^hrs 26 ^mins
15	GeForce GT 1030 GP108 [GeForce GT 1030] 1127	Nvidia	GP108	86,482	26,877	3.22	7 ^hrs 28 ^mins
16	Quadro K1200 GM107GL [Quadro K1200]	Nvidia	GM107GL	72,693	25,462	2.85	8 ^hrs 24 ^mins
17	Quadro K4200 GK104 [Quadro K4200]	Nvidia	GK104	71,084	25,382	2.80	8 ^hrs 34 ^mins
18	GeForce GTX 960M GM107 [GeForce GTX 960M] 1439	Nvidia	GM107	67,853	21,266	3.19	7 ^hrs 31 ^mins
19	Quadro K620 GM107GL [Quadro K620]	Nvidia	GM107GL	50,154	22,518	2.23	10 ^hrs 47 ^mins

20	GeForce GTX 560 Ti GF114 [GeForce GTX 560 Ti]	Nvidia	GF114	32,691	19,512	1.68	14 ^hrs 19 ^mins
21	GeForce GT 730 GK208B [GeForce GT 730] 692.7	Nvidia	GK208B	26,957	18,227	1.48	16 ^hrs 14 ^mins
22	GeForce GT 640 GK107 [GeForce GT 640] 693	Nvidia	GK107	21,247	16,736	1.27	18 ^hrs 54 ^mins
23	GeForce GTX 460 v2 GF114 [GeForce GTX 460 v2] 1045.6	Nvidia	GF114	21,005	16,872	1.24	19 ^hrs 17 ^mins
24	GeForce GTX 550 Ti GF116 [GeForce GTX 550 Ti] 691	Nvidia	GF116	16,762	15,638	1.07	22 ^hrs 23 ^mins
25	GeForce GTS 450 GF106 [GeForce GTS 450]	Nvidia	GF106	11,560	13,829	0.84	28 ^hrs 43 ^mins

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