title: Absorption spectra of estradiol and tryptophan constructed by the statistical and elongation methods.
abstract: The statistical quantum chemical/molecular dynamical method is developed and employed to reproduce optical spectra. This technique includes quantum-mechanical calculations on energy states and photophysical properties of molecular conformers obtained during molecular dynamical simulation. Polycyclic organic molecule estradiol surrounded by solvent particles and protein structure including tryptophan fragment under thermodynamical conditions are considered. A wide absorption spectrum over several excited electronic states of estradiol is constructed. First longwave absorption band of tryptophan-cage mini protein is built involving the elongation method. These statistical spectra reflect the main features of the corresponding experimental ones.
authors.affiliation: Department of Molecular and Material Sciences, Faculty of Engineering Sciences, Kyushu University, 6-1 Kasuga-Park, Fukuoka, 816-8580, Japan. vapom@cube.kyushu-u.ac.jp
authors.forename: Vladimir
authors.initials: V
authors.lastname: Pomogaev
authors.forename: Anna
authors.initials: A
authors.lastname: Pomogaeva
authors.forename: Yuriko
authors.initials: Y
authors.lastname: Aoki
mesh_terms: D004583:Electrons; D004958:Estradiol / Q000737:chemistry*; D006863:Hydrogen-Ion Concentration; D008968:Molecular Conformation; D056004:Molecular Dynamics Simulation; D055668:Photochemical Processes; D011506:Proteins / Q000737:chemistry*; D011789:Quantum Theory; D012997:Solvents; D013057:Spectrum Analysis / Q000706:statistics & numerical data; D013696:Temperature; D013816:Thermodynamics; D014364:Tryptophan / Q000737:chemistry*
chemical_list: D011506:Proteins; D012997:Solvents; D004958:Estradiol; D014364:Tryptophan