MoDEL 1ACB

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Tim Meyer;Marco D'Abramo;Adam Hospital;Manuel Rueda;Carles Ferrer-Costa;Alberto Pérez;Oliver Carrillo;Jordi Camps;Carles Fenollosa;Dmitry Repchevsky;

MD-A0004I

Created: 27 Dec 2022
License: This trajectory dataset is released under a Creative Commons Attribution 4.0 International Public License (opens in a new tab)

Description

10 ns simulation of 1ACB pdb structure from MoDEL dataset

Starting structure: 1ACBPDB 1ACB(opens in a new tab)
Force field: Amber Parm99TIP3P
Engine: Amber 8
Method: Classical MD
Ensemble: NPT
Temperature: 300 K
Timestep: 2 fs
Length: 10 ns
Frames: 10,000
Composition: Molecules of interest
ProteinProtein · 4 chains4,544 atoms304 residues
Total4,544 atoms304 residues
Box dimensions: Octahedral

4

Sequence 1Protein · 13 residues

CGVPAIQPVL SGL

Sequence 2Protein · 131 residues

IVNGEEAVPG SWPWQVSLQD KTGFHFCGGS LINENWVVTA AHCGVTTSDV VVAGEFDQGS SSEKIQKLKI AKVFKNSKYN SLTINNDITL LKLSTAASFS QTVSAVCLPS ASDDFAAGTT CVTTGWGLTR Y

Sequence 3Protein · 97 residues

ANTPDRLQQA SLPLLSNTNC KKYWGTKIKD AMICAGASGV SSCMGDSGGP LVCKKNGAWT LVGIVSWGSS TCSTSTPGVY ARVTALVNWV QQTLAAN

Sequence 4Protein · 63 residues

KSFPEVVGKT VDQAREYFTL HYPQYDVYFL PEGSPVTLDL RYNRVRVFYN PGTNVVNHVP HVG

1

Run	Outputs
replica 1	Trajectory Analyses

29 files · 690 MB

All files690 MB

Research groups: IRB Barcelona, Orozco lab
Contact: For any questions please send a mail to adam.hospital@irbbarcelona.org or daniel.beltran@irbbarcelona.org