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35] Bianchi V, Gherardini PF, Helmer-Citterich M, Ausiello G. Identification of binding pockets in protein structures using a knowledge-based potential derived from local structural similarities. BMC Bioinformatics 2012;13 Suppl 4:S17. [36] Muegge I, Oloff S. Advances in virtual screening. Drug Discov Today Technol 2006;3:405–11. [37] Yuriev E. Challenges and advances in structure-based virtual screening. Future Med Chem 2014;6:5–7. Protein Kinase-Targeting Drug Discovery and Design 19 [38] Sousa SF, Cerqueira NMFS a, Fernandes P a, Ramos MJ.

These calculations predict that the lowest excited state is of n* character for all compounds and that the next two higher states are of * character. Nevertheless, given the estimated radiative rate constants and fluorescence quantum yields, the authors did not believe that the first excited state was not n* but a * state. [5] This difference between gas-phase calculations and condensed-phase experiments was already observed, which suggest that more accurate methods than semi-empirical ones are needed for studying the photophysics of UV filters.

Geometries were obtained through DFT at the B3PW91/Midi! level and energies were determined through single point B3PW91/6-31+G(d,p) energy calculations. Excitation energies have been calculated using the semi-empirical ZINDO method and the TD-DFT method at the TD-B3PW91/6-31+G(d,p) level. Solvation effects were evaluated using the SCRF Solvent Model. Benzophenone: solvent complexes of the three BPs with a single solvent molecule were investigated in terms of the complexation energies, structural changes due to complexation, and the electronic excitations of the complexed species relative to those of the free chromophore.