Norma Flores-Holguín

TL;DR: In this work several natural carotenoids were studied as potential nanomaterial precursors for molecular photovoltaics and the calculated values were compared with the available experimental data and discussed in terms of their usefulness in describingPhotovoltaic properties.

TL;DR: The MN12SX density functional was assessed, together with the SMD solvation model (Solvation Model based on the Density), for calculation of the molecular properties and structure of a group of peptides of marine origin named Mirabamides A–H, which constitutes a useful knowledge for the development of drugs for fighting Diabetes, Alzheimer and Parkinson diseases.

TL;DR: A model chemistry within Density Functional Theory (DFT) recently presented is used to calculate the molecular structure of the flavonoid Rutin, as well as to predict the infrared and ultraviolet spectra, the dipole moment and polarizability, the free energy of solvation in different solvents as an indication of solubility, the HOMO and LUMO orbitals, and the chemical reactivity parameters that arise from Conceptual DFT.

TL;DR: The Density Functional Theory was utilized to find the optimized molecular structure and to predict the main molecular vibrations, the absorption and emission spectra, the molecular orbitals energies, dipole moment, isotropic polarizability and the chemical reactivity parameters that arise from Conceptual DFT.

TL;DR: Some additional properties of these marine peptides are identified related to their ability to behave as useful drugs and some useful parameters for future QSAR studies, their predicted biological targets, and the ADMET parameters related to the theopapuamides A-D pharmacokinetics are reported.