mdCATH 3w81A02

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

Molecular system

Starting structure: 3W81PDB 3W81(opens in a new tab)
Force field: CHARMM22*TIP3P
Engine: ACEMD
Method: Classical MD
Ensemble: NVT
Temperature: 320 K
Timestep: 4 fs
Frames: 11,320
Composition: Molecules of interest
ProteinProtein · 1 chain5,620 atoms354 residues
Total5,620 atoms354 residues
Box dimensions: Cubic

Sequences

Sequence 1Protein · 354 residues

RRFWRSTGFC PPLPHSQADQ YVLSWDQQLN LAYVGAVPHR GIKQVRTXWL LELVTTRGST GRGLSYNFTH LDGYLDLLRE NQLLPGFELM GSASGHFTDF EDKQQVFEWK DLVSSLARRY IGRYGLAHVS KWNFETWNEP DXHDFDNVSM TMQGFLNYYD ACSEGLRAAS PALRLGGPGD SFHTPPRSPL SWGLLRHCHD GTNFFTGEAG VRLDYISLXR KGARSSISIL EQEKVVAQQI RQLFPKFADT PIYNDEADPL VGWSLPQPWR ADVTYAAMVV KVIAQXQNLL LANTTSAFPY ALLSNDNAFL SYHPHPFAQR TLTARFQVNN TRPPHVQLLR KPVLTAMGLL ALLD

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 · 1 GB

All files1 GB

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 3w81A02

Description

Molecular system

Sequences

Experiments

Files

Contributors