By Daria Bove
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Scalable molecular dynamics with NAMD. J Comput Chem 2005;26:1781–802.  Schames JR, Henchman RH, Siegel JS, Sotriffer C a, Ni H, McCammon JA. Discovery of a novel binding trench in HIV integrase. J Med Chem 2004;47:1879–81.  Yarmoluk SM, Nyporko a. Y, Bdzhola VG. Rational design of protein kinase inhibitors. Biopolym Cell 2013;29:339–47.  Badrinarayan P, Sastry GN. Rational approaches towards lead optimization of kinase inhibitors: the issue of specificity. Curr Pharm Des 2013;19:4714–38.
Calculations support the formation of solventsolute complexes, but minimal structural changes accompany complexation and excitation energies are not affected. Additionally, the ESPT that is proposed to result in the photostability of the product is found to be thermodynamically favorable and supported by the charge transfer character of the lowest energy (S0 S1) electronic transition. Similar results are found for BP-4 with the exception of its behavior in electron pair donating solvents. Weakly basic solvents, such as tetrahydrofuran and acetonitrile, were found to be able to solvate the acidic proton to a greater extent resulting in the dominant form of BP-4 as the fully deprotonated anion.
M. J. Phys. Chem. A 2008, 112, 3201-3208. Computational Chemistry Investigation of UV Filters 41  Baughman, B. ; Lipner, R. ; Rudawsky, A. ; Schmidtke, S. J. J. Phys. Chem. A 2009, 113, 8011-8019.  Correa, B. A. ; Goncalves, A. ; de Souza, A. M. ; Freitas, C. ; Cabral, L. ; Albuquerque, M. ; Castro, H. ; dos Santos, E. ; Rodrigues, C. R. J. Phys. Chem. A 2012, 116, 10927-10933. ; Rajesh, N. ; Isac, J. Spectrochim. Acta Mol. Biomol. Spectros. 2014, 120, 216-227. ; Kida, M. J. Phys. Chem.
Computational Chemistry: Theories, Methods and Applications by Daria Bove