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Information × Registration Number 0211U013144, 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 Object of research: model DNA fragments - nucleoside-diphosphate, nucleoside monophosphate, bases and their analogues. Purpose - to develop new continuum model that adequately take into account the electrostatic and non-electrostatic components of the interaction energy of biomolecular systems with environment, quantum-chemical calculations of the energy of hydration for calibration and testing method SBCM (smooth boundary continuum model). Methods of research - quantum chemistry using the polarization continuum model PCM. At the level of theory MP2/6-311++G (2df,pd)//B3LYP/6-311++G (d,p) electrostatic and non-electrostatic contributions of the total hydration energy and distribution of charges and geometry of model biomolecules containing atoms of hydrogen, carbon and nitrogen were computed using the PCM model. It was found that in the case of hydrogen and carbon atoms RMSD is less than 1 kcal/mol, which corresponds to high-precision level of the parameters selection. In the case of nitrogen atoms RMSD is less than 2 kcal/mol, which corresponds to the high level of the parameters selection . Quality of the optimized parameters A (6) and A (12) was illustrated by the influence of hydration on the conformational equilibrium of cyclohexane. KEYWORDS: model DNA fragments, polarization continuum model 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