mdCATH 1w6kA03

mdCATH: A Large-Scale MD Dataset for Data-Driven Computational Biophysics

Molecular system

Starting structure: 1W6KPDB 1W6K(opens in a new tab)
Force field: CHARMM22*TIP3P
Engine: ACEMD
Method: Classical MD
Ensemble: NVT
Temperature: 320 K
Timestep: 4 fs
Frames: 10,980
Composition: Molecules of interest
ProteinProtein · 1 chain4,579 atoms285 residues
Total4,579 atoms285 residues
Box dimensions: Cubic

Sequences

Sequence 1Protein · 285 residues

YGGPLFLLPG LLITCHVARI PLPAGYREEI VRYLRSVQLP DGGWGLHIED KSTVFGTALN YVSLRILGVG PDDPDLVRAR NILHKKGGAV AIPSWGKFWL AVLNVYSWEG LNTLFPEMWL FPDWAPAHPS TLWCHCRQVY LPMSYCYAVR LSAAEDPLVQ SLRQELYVED FASIDWLAQR NNVAPDELYT PHSWLLRVVY ALLNLYEHHH SAHLRQRAVQ KLYEHIVADD RFTKSISIGP ISKTINMLVR WYVDGPASTA FQEHVSRIPD YLWMGLDGMK MQGTN

Run	Outputs
320_rep1	Trajectory Analyses
320_rep2	Trajectory Analyses
320_rep3	Trajectory Analyses
320_rep4	Trajectory Analyses
320_rep5	Trajectory Analyses
348_rep1	Trajectory Analyses
348_rep2	Trajectory Analyses
348_rep3	Trajectory Analyses
348_rep4	Trajectory Analyses
348_rep5	Trajectory Analyses
379_rep1	Trajectory Analyses
379_rep2	Trajectory Analyses
379_rep3	Trajectory Analyses
379_rep4	Trajectory Analyses
379_rep5	Trajectory Analyses
413_rep1	Trajectory Analyses
413_rep2	Trajectory Analyses
413_rep3	Trajectory Analyses
413_rep4	Trajectory Analyses
413_rep5	Trajectory Analyses
450_rep1	Trajectory Analyses
450_rep2	Trajectory Analyses
450_rep3	Trajectory Analyses
450_rep4	Trajectory Analyses
450_rep5	Trajectory Analyses

Files

45 files · 849 MB

All files849 MB

trajectory.binBIN
pca_trajectory_01.binBIN
pca_trajectory_02.binBIN
pca_trajectory_03.binBIN
pca_trajectory_04.binBIN
pca_trajectory_05.binBIN
pca_trajectory_06.binBIN
pca_trajectory_07.binBIN
pca_trajectory_08.binBIN
pca_trajectory_09.binBIN

Contributors

Research groups: Computational Science Laboratory, Universitat Pompeu Fabra, Barcelona Biomedical Research Park (PRBB)Institució Catalana de Recerca i Estudis Avançats (ICREA)Acellera LabsBiophysics Institute, National Research Council (CNR-IBF)
Contact: g.defabritiis@gmail.com

mdCATH 1w6kA03

Description

Molecular system

Sequences

Experiments

Files

Contributors