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Information × Registration Number 0211U001009, 0110U003250 , R & D reports Title Entropic effects upon non-covalent complexation of biologically active molecules and DNA popup.stage_title Head Evstigneev Maxim Pavlovich, Registration Date 05-01-2011 Organization Sevastopol National Technical University popup.description2 Object of investigation - entropic terms of total Gibbs free energy of non-covalent reactions of complexation of biologically important molecules. Aims of the investigation: to develop a method of computation of entropic terms of Gibbs free energy in various reactions of non-covalent complexation with the participance of biologically active compounds and DNA; analysis of systematic and cooperative effects of non-covalent complexation, originating from consideration of the entropic term of Gibbs free energy. Principal tasks: computation of entropic contribution to the free energy of bimolecular association of aromatic biologically important molecules and their complexation with DNA; analysis of the entropic effects due to formation of aggregates of higher dimensions, than 1:1 complexes. Methods of investigation: molecular modeling; statistical thermodynamics. A method of accurate computation of entropic terms was suggested for the first time, which takes into account the loss of translational, rotational degrees of freedom, formation of new vibrational degrees of freedom, mixing entropy, configurational entropy for the reactions of non-covalent association of ligands and their complexation with DNA. It was found that any processes of aggregation of small molecules as well as their binding with DNA are characterized by fundamental anticooperative contribution, possesing entropic nature and under certain conditions influencing the parameters of complexation. Product Description popup.authors Костюков Віктор Валентинович Лантушенко Анастасія Олегівна popup.nrat_date 2020-04-02 Close