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Information × Registration Number 0212U008386, 0112U003635 , 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 23-11-2012 Organization Institute of Molecular Biology and Genetics of NASU popup.description2 Object of research: model DNA fragments - nucleoside triphosphates. 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 SBCM (smooth boundary continuum model) method. Methods of research - quantum chemistry using the polarization continuum model PCM. At the MP2/6-311++G (2df,pd)//B3LYP/6-311++G (d,p) level of theory electrostatic and non-electrostatic contributions of the total hydration energy and distribution of charges and geometry of nucleoside triphosphates were computed using the PCM model. Semi-quantitative computational methods for the study at the molecular level structure and properties of nanoscale chemical systems with biologically important properties were developed. Using the results of quantum-chemical calculations of the energy of hydration of nucleoside triphosphates within the PCM approximation for calibration and testing of the SBCM method, A (6) and A (12) parameters were optimized, and found that the RMSD values is less than 1 kcal / mol, which corresponds to high precision level of the parameters selection. KEYWORDS: nucleoside triphosphates, 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