A computational and laboratory approach for the investigation of interactions of peptide conjugated natural terpenes with EpHA2 receptor.

Published in: Journal of molecular modeling (2023)

Docking studies were carried out using AutoDock Vina, v.1.2.0; Molecular Dynamics and MMGBSA calculations were carried out through Schrodinger Software DESMOND.

Keyphrases

molecular dynamics
density functional theory
photodynamic therapy
case control
data analysis
small molecule