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J Comput Aided Mol Des ; 31(6): 587-602, 2017 Jun.
Artigo em Inglês | MEDLINE | ID: mdl-28550607


The reaction mechanism of ketone reduction by short chain dehydrogenase/reductase, (S)-1-phenylethanol dehydrogenase from Aromatoleum aromaticum, was studied with DFT methods using cluster model approach. The characteristics of the hydride transfer process were investigated based on reaction of acetophenone and its eight structural analogues. The results confirmed previously suggested concomitant transfer of hydride from NADH to carbonyl C atom of the substrate with proton transfer from Tyr to carbonyl O atom. However, additional coupled motion of the next proton in the proton-relay system, between O2' ribose hydroxyl and Tyr154 was observed. The protonation of Lys158 seems not to affect the pKa of Tyr154, as the stable tyrosyl anion was observed only for a neutral Lys158 in the high pH model. The calculated reaction energies and reaction barriers were calibrated by calorimetric and kinetic methods. This allowed an excellent prediction of the reaction enthalpies (R2 = 0.93) and a good prediction of the reaction kinetics (R2 = 0.89). The observed relations were validated in prediction of log K eq obtained for real whole-cell reactor systems that modelled industrial synthesis of S-alcohols.

Álcoois/química , Oxirredutases/química , Catálise , Análise por Conglomerados , Concentração de Íons de Hidrogênio , Cetonas/química , Cinética , Lisina/química , Simulação de Acoplamento Molecular , NAD/química , Oxirredução , Teoria Quântica , Rhodocyclaceae/enzimologia , Estereoisomerismo , Tirosina/química
J Photochem Photobiol B ; 167: 290-298, 2017 Feb.
Artigo em Inglês | MEDLINE | ID: mdl-28113130


A density in algal suspension causes a significant change in the intensity and spectral composition of light reaching individual cells. Measurements of chlorophyll fluorescence allow us to observe any general changes in the bioenergetic status of photosynthesis. The aim of the study was to determine the effect of cultivation density on the PSII photochemical efficiency of three species of algae (Chlorella vulgaris, Botryococcus braunii and Chlorella emersonii), each with a different rate of growth - high, medium and low - respectively. The cell density of algae in suspension differentiated through the cultivation time (2, 4, and 8days) and the spectral composition of light. The results showed that the density of cultivation led to change in the photosynthetic apparatus of algae. The differences described between each day of cultivation (2, 4, and 8) in the kinetics of chlorophyll a fluorescence intensity in cells of the algal strains under study probably resulted from the different phases of growth of these cultures. In addition the results showed the beneficial effect of far red light on the photosynthetic apparatus and the growth of biomass in investigated algal strains.

Luz , Microalgas/efeitos da radiação , Fotossíntese , Biomassa , Clorofila/metabolismo , Clorofila A , Microalgas/crescimento & desenvolvimento , Microalgas/metabolismo , Espectrometria de Fluorescência