MD Trajectories and Computational Data for 'Preparation and Antibacterial Investigation of Liquid Crystalline Poly(vinyl tetrazole)-Based Cholesteryl-Modified Polymer'

This dataset contains the molecular dynamics (MD) simulation data supporting the manuscript: “Preparation and Antibacterial Investigation of Liquid Crystalline Poly(vinyl tetrazole)-Based Cholesteryl-Modified Polymer.” The simulations were performed to investigate the interaction of tetrazole-based compounds with model bacterial membranes, providing molecular-level insight into the experimentally observed antibacterial activity of poly(vinyl tetrazole) (PVT) and its cholesterol-modified derivative. Due to the computational cost associated with large polymer systems, dimeric tetrazole molecules were used as minimal models of the PVT repeating unit. Two compounds were considered: TET – dimeric tetrazole (minimal model of PVT) CHT – cholesterol-modified tetrazole dimer Two membrane models representing Gram-negative and Gram-positive bacteria were simulated. For each membrane–compound system, three independent simulations using different initial velocity distributions were conducted.