mdCATH 3q6kA00

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

Molecular system

Starting structure: 3Q6KPDB 3Q6K(opens in a new tab)
Force field: CHARMM22*TIP3P
Engine: ACEMD
Method: Classical MD
Ensemble: NVT
Temperature: 320 K
Timestep: 4 fs
Frames: 12,130
Composition: Molecules of interest
ProteinProtein · 1 chain6,069 atoms380 residues
Total6,069 atoms380 residues
Box dimensions: Cubic

Sequences

Sequence 1Protein · 380 residues

ADTQGYKWKQ LLYNNVTPGS YNPDNMISTA FAYDAEGEKL FLAVPRKLPR VPYTLAEVDT KNSLGVKGKH SPLLNKFSGH KTGKELTSIY QPVIDDCRRL WVVDIGSVEY RSRGAKDYPS XRPAIVAYDL KQPNYPEVVR YYFPTRLVEK PTYFGGFAVD VANPKGDCSE TFVYITNFLR GALFIYDHKK QDSWNVTHPT FKAERPTKFD YGGKEYEFKA GIFGITLGDR DSEGNRPAYY LAGSAIKVYS VNTKELKQKG GKLNPELLGN RGKYNDAIAL AYDPKTKVIF FAEANTKQVS CWNTQKMPLR MKNTDVVYTS SRFVFGTDIS VDSKGGLWFM SNGFPPIRKS EKFKYDFPRY RLMRIMDTQE AIAGTACDMN

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

42 files · 1.2 GB

All files1.2 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 3q6kA00

Description

Molecular system

Sequences

Experiments

Files

Contributors