Titlebook: Application of Computational Techniques in Pharmacy and Medicine; Leonid Gorb,Victor Kuz‘min,Eugene Muratov Book 2014 Springer Science+Bus

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Computational Toxicology in Drug Discovery: Opportunities and Limitations,e chapter. Along with an overview of existing approaches we give examples of the practical application of computer programs GUSAR, PASS and PharmaExpert to assess the general toxicity and toxic properties of individual drug-like compounds and drug combinations.

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Past Action and Ethical Orientation,ummarizes results of quantum chemical investigation of epoxides transformation mechanisms in alkaline, neutral and acidic environments. Special attention has been paid to stereo- and regiochemistry of the processes, influence of solvation effects and nature of catalytic action of mono- and bidentate acids.

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Embodying Distorted Hot Cognition,and their ligand binding are discussed in the review. We mainly focus on quantum chemical computational approaches to model the interaction of G4 DNA and its structural elements with metal cations and small molecules, including hybrid QM/MM approaches.

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Quantum Chemical Approaches in Modeling the Structure of DNA Quadruplexes and Their Interaction witand their ligand binding are discussed in the review. We mainly focus on quantum chemical computational approaches to model the interaction of G4 DNA and its structural elements with metal cations and small molecules, including hybrid QM/MM approaches.

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Quantum-Chemical Investigation of Epoxidic Compounds Transformation. Application for , and , Procesummarizes results of quantum chemical investigation of epoxides transformation mechanisms in alkaline, neutral and acidic environments. Special attention has been paid to stereo- and regiochemistry of the processes, influence of solvation effects and nature of catalytic action of mono- and bidentate acids.

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https://doi.org/10.1057/9780230598850 of theoretician chemists to study electronic phenomena in large molecular systems. In this contribution, a focus, on the Physics and Chemistry on which theses methods are based on, is given. The advantages, flaws, and limitations of each type of methods are exposed. A special emphasis is put on the

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https://doi.org/10.1057/9780230598850nds (antitumour antibiotics, mutagens etc.) with nucleic acids (NA). The applications of various biophysical methods and computer modeling to determination of structural (Infra-red and Raman vibrational spectroscopies, computer modeling by means of Monte-Carlo, molecular docking and molecular dynami

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https://doi.org/10.1057/9780230598850ation of DNA lesions caused due to the reactions of DNA with certain free radicals known as reactive oxygen species (ROS) and reactive nitrogen oxide species (RNOS). Some of these free radicals are constantly formed in biological systems during the metabolic activities while others can be ascribed t

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https://doi.org/10.1057/9780230598850rtance of DNA pols makes them to be attractive targets for specific low-molecular weight inhibitors, which can be used (and are actually used) as molecular tuning tools in molecular biology investigations, and as antineoplastic and antiviral drugs as well. Detailed comprehension of structural insigh