Computer Simulation of Polyamidoamine Dendrimers and Their Complexes with Cisplatin Molecules in Water Environment
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Molecular dynamics simulations with explicit water were carried out for guest-host systems on the base of PAMAM-4.5 dendrimers and cisplatin PtCl2(NH3)2 molecules. Single dendrimer molecule and cisplatin molecules chemically attached to dendrimer terminal groups or adsorbed on the macromolecular surface were considered. AMBER force field, TIP3P water molecules and periodical boundary conditions were used for calculations. It is no protonated amines of PAMAM that correspond to pH ÃƒÂ¯Ã‚Â‚Ã‚Â³ 10. Computer experiments were conducted at temperatures 293, 310, and 350 K and pressure 1 bar. The structure and dynamics of guest-host systems was analysing. In all considered cases the dendrimers form a compact globule, which shape is far from spherical. Moreover the dendrimer cores dispose on the molecule surface in all considered cases. The chemically attached cisplatin penetrate into dendrimer deeper then non-attached one and decrease a large-scale intramolecular mobility.