Russian Journal of Biological Physics and Chemisrty Russian Journal of Biological Physics and Chemisrty АКТУАЛЬНЫЕ ВОПРОСЫ БИОЛОГИЧЕСКОЙ ФИЗИКИ И ХИМИИ 2499-9962 54027 МОЛЕКУЛЯРНАЯ БИОФИЗИКА И ФИЗИКА БИОМОЛЕКУЛ MOLECULAR BIOPHYSICS AND PHYSICS OF BIOMOLECULES МОЛЕКУЛЯРНАЯ БИОФИЗИКА И ФИЗИКА БИОМОЛЕКУЛ THEORETICAL STUDY OF THE SPATIAL AND ELECTRONIC STRUCTURE OF HOMOCARNOSINE ТЕОРЕТИЧЕСКОЕ ИССЛЕДОВАНИЕ ПРОСТРАНСТВЕННОГО И ЭЛЕКТРОННОГО СТРОЕНИЯ ГОМОКАРНОЗИНА Демухамедова С. Д. Demukhamedova S. D. svetlanabest@mail.ru Бакинский государственный университет Баку Азербайджан Baku State University Baku Azerbaijan 25 06 2016 25 06 2016 1 1 196 200 20 06 2016 20 06 2016 https://rusjbpc.ru/en/nauka/article/54027/view

В работе полуэмпирическим квантовохимическим методом РМ3 исследовано пространственное и электронное строение природного дипептида гомокарнозина для двух таутомерных форм N1H и N3H его имидазольного кольца. Получены геометрические и энергетические параметры, рассчитаны величины парциальных зарядов на атомах и сделан подробный анализ заселенностей атомных орбиталей гомокарнозина. В работе проведен сравнительный анализ энергетических параметров, HOMO и LUMO орбиталей, дипольных моментов и парциальных значений зарядов на атомах, характеризующих электронное строение гомокарнозина с ранее изученными дипептидами - карнозином и анзерином. Гомокарнозин и анзерин оказываются энергетически более стабильными, чем карнозин. Дипольные моменты молекул свидетельствуют о большей компактности пространственной конфигурации молекул с формой имидазольного кольца N1H.

In this work the spatial and electronic structure of the natural homocarnosine`s dipeptide and two tautomeric forms N1H и N3H of its imidazole ring were researched with semiempirical quantum chemical method. The geometrical and energy parameters of these molecules have been obtained, the values of the partial atomic charges were calculated and the detailed analysis of the populations of the atomic orbitals of homocarnosine was done. The comparative analysis of HOMO and LUMO orbitals, dipole moments and the partial values of charges on atoms which characterize the electronic structure of homocarnosine with previously studied dipeptides - carnosine and anserine was conducted. It was revealed that homocarnosin and anserin both are energetically more stable than carnosine. The dipole moments of the molecules show a more compact spatial configuration of the molecules with imidazole ring N1H form.

 гомокарнозин структура квантово-химические расчеты заселенности атомных орбиталей homocarnosine structure quantum-chemical calculations the populations of the atomic orbitals

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