Prediction of liquid crystalline properties of poly(1,4-phenylene sebacate-oxybenzoate) by Monte Carlo simulation

Computationally designed monomers and polymers for molecular imprinting of theophylline and its derivatives. Part I

“…The polymer consistent force field (PCFF) developed by Sun et al, and implemented in Discover module was employed since, in accordance with previous studies [19][20][21][22][23], it was found to be very suitable and reliable for the molecular simulation of organic molecular clusters of monomers and polymers. This force field is parametrized for a large class of organic molecules including H, C, O, S, P, F, Cl and Br, allowing it to be applied to bio-and synthetic polymers.…”

“…This force field is parametrized for a large class of organic molecules including H, C, O, S, P, F, Cl and Br, allowing it to be applied to bio-and synthetic polymers. PCFF force field gives accurate geometries for various polymeric systems [23] and can be used to calculate and minimise the energy of simulated monomeric and polymeric systems. Next, the forces acting on each atom of a model polymer were calculated, which were then utilised to solve Newton's equations of motion for MD simulations.…”

Computationally designed monomers and polymers for molecular imprinting of theophylline—part II

“…The polymer consistent force field (PCFF) developed by Sun et al, and implemented in Discover module was employed since, in accordance with previous studies [19][20][21][22][23], it was found to be very suitable and reliable for the molecular simulation of organic molecular clusters of monomers and polymers. This force field is parameterized for a large class of organic molecules including H, C, O, S, P, F, Cl and Br, allowing it to be applied to bio-and synthetic polymers.…”

“…The energy minimised structures of the studied bio-ligands. systems [23] and can be used to calculate and minimise the energy of a simulated monomeric and polymeric systems. Next, the forces acting on each atom of a model polymer were calculated, which were then utilised to solve Newton's equations of motion for MD simulations.…”

“…PolyTrifluoro-methacrylic acid 23 Poly-4-Vinylbenzoic acid 24 Poly-4-Vinylbezyl-imino-di-acetic acid 25 Poly-4-Vinylimidazole…”