We simulated the dithymine tetra-peptide(serT2) and dA12 in 100ns Molecular Dynamics Simulations.
The initial structures of the dithymine tetra peptide(serT2) and the dA12 complex used for the simulation is uploaded in this repository.
So, that anyone access it openly and work further on it easily.
Description of the Files in this repo...
- da12_sequence_used.fasta = initial sequence files in .fasta format, used to model the dA12 structure.
- dA12_prep_optimized_minimized.pdb = the modelled dA12(Hydrogens added, optimized and minimized to 0.30Å rmsd)
- serT2_ligprep_minimized.sdf = the 3D structure of the dithymine tetra peptide(serT2) minized via LigPrep
- topcomplexe_used_for_simulation.pdb = Complex used for the 100ns simulations
Thank you!
Contact: s.ullah@nih.org.pk