In-Silico Peptide:DNA Topology: AEDG Conformation in the hTERT Promoter Groove
Abstract
An all-atom flexible-docking study of the tetrapeptide AEDG (Epitalon) against a model of the hTERT proximal promoter duplex. Conformer ensembles were generated and ranked by interface contact density and predicted binding free energy. Reported as structural reference data characterizing candidate groove geometries; no functional or transcriptional outcome is asserted.
Methods
- 01Conformer generation : RDKit ETKDGv3, MMFF94s minimization
- 02Flexible peptide:dsDNA docking : all-atom predictor (local RTX 4090 array)
- 03Interface scoring : contact maps + ΔG estimate ensemble
- 04Clustering : RMSD-based, top-5 representative poses retained
DISCLOSURE : This report presents anonymized in-silico and/or observational reference data. It does not establish a causal relationship between any catalogued material and any physiological outcome, and it is not a claim of safety, efficacy, or benefit.
Compounds referenced
This note surveys published work on the following compound. They are research materials, not treatments, and nothing here indicates they are suitable for any use in humans.