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Information × Registration Number 0211U013143, 0111U006629 , R & D reports Title Theoretical investigations of biologically important molecular systems within the framework of the continuum model of the environment with the explicit account for its non-uniform nature popup.stage_title Head Gorb Leonid Grygorovych, Registration Date 28-12-2011 Organization Institute of Molecular Biology and Genetics of NASU popup.description2 Purpose - a quantum-chemical calculations of hydration energies of biologically important molecular systems obtained using polarization continuum model PCM were performed to calibrate and test the new method SBCM (smooth boundary continuum model). Research methods - spectroscopic techniques (IR, UV and 1H NMR spectroscopy), quantum-chemical calculations. It was interpreted the experimental data at the MP2/6-311 + + G (2df, pd) / / B3LYP/6-311 + + G (d, p) level of theory using polarization continuum model PCM and taking into account all possible ternary complexes such as Na + Hyp/XanCH3COO - formed by two H-bonds. It was found that in both cases the dominant tautomers N7H Hyp and Xan,for Xan tautomeric equilibrium N7H: N9H almost completely shifted to the left N7H: N9H = 0,5:2,06 · 10-7 and for Hyp it is N7H: N9H = 0,5:0,1. it is observed the shift of the tautomeric equilibrium N7H: N9H to the left for Hyp and Xan and it is 0,50:0,48 and 0,50:0,01 respectively dur to the transition in dehydrated DMSO. KEYWORDS: modeling DNA fragments, polarization continuum model of PCM, hydration, relative energy, dielectric constant. Product Description popup.authors Броварець Ольга Олександрівна Говорун Дмитро Миколайович Горб Леонід Григорович popup.nrat_date 2020-04-02 Close