By Leonid Gorb, Victor Kuz'min, Eugene Muratov
The proposed quantity presents either basic and specified information regarding the computational and computational-experimental experiences which increase our wisdom of the way leaving topic features, the several houses of gear (including the calculation and the layout of recent ones), and the production of thoroughly new methods of treating numerical ailments. every time it's attainable, the interaction among concept and scan is supplied. The e-book positive aspects computational suggestions akin to quantum-chemical and molecular dynamic techniques and quantitative structure–activity relationships.
The preliminary chapters describe the state-of-the artwork study at the computational investigations in molecular biology, molecular pharmacy, and molecular drugs played with using natural quantum-chemical recommendations. The critical a part of the booklet illustrates the prestige of computational suggestions that make the most of hybrid, so referred to as QM/MM approximations in addition to the result of the QSAR reviews which now are the most well-liked in predicting medicines’ potency. The final chapters describe mixed computational and experimental investigations.
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Shestopalova ture, and structural variations of the DNA—ligand complexes in aqueous solution [23–28]. IR and Raman spectroscopies are able to provide information on the formation of hydrogen bonds in solution. It has long been known that the formation of hydrogen bonds between the proton donor (OH, NH, NH2, CH) and acceptor (C = O, C–O, C–N, C = N) groups is accompanied by a low-frequency shift, rising in intensity and increase in the half-width of the absorption bands of stretching vibrations in the IR spectrum [29, 30].
In summary, the results of the first step of the investigation gave insight into the nature of the state of actinocin derivatives in aqueous solution and their interaction with solvent molecules. These results are needed for building molecular models of binding of these ligands with DNA. In particular, positions of the hydration centers indicate the sites of possible interactions of the ligands with atomic groups of DNA double helix. The information on the dimerization of the actinocin derivatives in water solution is necessary for estimation of the amount of drug molecules available for binding with DNA.
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