mdCATH 3e9kA02

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

Molecular system

Starting structure: 3E9KPDB 3E9K(opens in a new tab)
Force field: CHARMM22*TIP3P
Engine: ACEMD
Method: Classical MD
Ensemble: NVT
Temperature: 320 K
Timestep: 4 fs
Frames: 12,110
Composition: Molecules of interest
ProteinProtein · 1 chain4,327 atoms273 residues
Total4,327 atoms273 residues
Box dimensions: Cubic

Sequences

Sequence 1Protein · 273 residues

PKMVKTYLEE ELDKWAKIAA YGHEVGKRPW ITGDESIVGL MKDIVGANEK EIALMNALTV NLHLLMLSFF KPTPKRYKIL LEAKAFPSDH YAIESQLQLH GLNIEESMRM IKPREGEETL RIEDILEVIE KEGDSIAVIL FSGVHFYTGQ HFNIPAITKA GQAKGCYVGF DLAHAVGNVE LYLXDWGVDF ACWCSYKYLN AGAGGIAGAF IHEKHAHTIK PALVGWFGHE LSTRFKMDNK LQLIPGVCGF RISNPPILLV CSLHASLEIF KQA

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 · 869 MB

All files869 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 3e9kA02

Description

Molecular system

Sequences

Experiments

Files

Contributors