mdCATH 4c5wA02

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

Molecular system

Starting structure: 4C5WPDB 4C5W(opens in a new tab)
Force field: CHARMM22*TIP3P
Engine: ACEMD
Method: Classical MD
Ensemble: NVT
Temperature: 320 K
Timestep: 4 fs
Frames: 11,390
Composition: Molecules of interest
ProteinProtein · 1 chain4,651 atoms287 residues
Total4,651 atoms287 residues
Box dimensions: Cubic

Sequences

Sequence 1Protein · 287 residues

KQARAKLQRE LFFPECQYWG SELQLPTLDF EDVLRYDEHA YKWLSTLKKV GIVRLTGASD KPGEVSKLGK RMGFLYLTFY GHTWQVQDKI DANNVAYTTG KLSFXTDYPA LHHPPGVQLL HCIKQTVTGG DSEIVDGFNV CQKLKKNNPQ AFQILSSTFV DFTDIGVDYC DFSVQSKHKI IELDDKGQVV RINFNNATRD TIFDVPVERV QPFYAALKEF VDLMNSKESK FTFKMNPGDV ITFDNWRLLH GRRSYEAGTE ISRHLEGAYA DWDVVMSRLR ILRQRVE

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

43 files · 887 MB

All files887 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 4c5wA02

Description

Molecular system

Sequences

Experiments

Files

Contributors