Anais do Simpósio Brasileiro de Química Teórica
Proceedings of the XXI Brazilian Symposium on Theoretical Chemistry - Vol. 1 2021

Despite the good performance of biomaterials, most are developed by trial-and-error instead of being rationally designed. In order to optimize their efficiency, algorithms enabling accurate selection of candidates according to their functionalities are therefore desirable. This work aims at developing such methods based on the electron density distribution of the building blocks in a biomaterial, and on additive approaches to estimate properties of the associated macromolecules. On the one hand, atomic and functional-group dipole moments, distributed polarizabilities and electrostatic potentials are quite transferable electro-optical properties among series of molecular or polymeric materials that are at least structurally similar. On the other hand, because (bio)materials exist in the solid phase (particularly in crystalline forms) or solution, building blocks extracted from very accurate gas-phase molecular simulations are only representative of the bulk when the chemical environment is properly taken into account. An alternative to accurately account for the environment is to simulate finite molecular aggregates followed by extraction of the electron density of the central molecule. Since intermolecular interactions are usually weaker than intramolecular covalent bonds, semiempirical approaches (based on classical electrostatics) could also be useful to predict electron-density polarization effects due to environment from gas-phase calculations in a kind of local-field perturbation. Some of these approaches have been developed over the last years by a collaboration involving the Federal University of Minas Gerais, the University of Göttingen and the Polytechnical University of Milan. They are being implemented in the PolaBer software whose latest developments will be presented here.