Advances in Mathematical Chemistry and Applications. Volume by Subhash C. Basak, Visit Amazon's Guillermo Restrepo Page,

By Subhash C. Basak, Visit Amazon's Guillermo Restrepo Page, search results, Learn about Author Central, Guillermo Restrepo, , Jose L. Villaveces

Advances in Mathematical Chemistry and Applications highlights the new growth within the rising self-discipline of discrete mathematical chemistry. Editors Subhash C. Basak, Guillermo Restrepo, and Jose Luis Villaveces have introduced jointly 27 chapters written by means of sixty eight across the world popular specialists in those volumes.

Each quantity includes a sensible integration of mathematical and chemical recommendations and covers various purposes within the box of drug discovery, bioinformatics, chemoinformatics, computational biology, mathematical proteomics, and ecotoxicology.

Volume 2 explores deeper the subjects brought in quantity 1, with a number of extra subject matters corresponding to topological techniques for classifying fullerene isomers; chemical response networks; discrimination of small molecules utilizing topological molecular descriptors; GRANCH equipment for the mathematical characterization of DNA, RNA and protein sequences; linear regression tools and Bayesian innovations; in silico toxicity prediction tools; drug layout; integration of bioinformatics and structures biology, molecular docking, and molecular dynamics; metalloenzyme versions; protein folding types; molecular periodicity; generalized topologies and their functions; and plenty of more.

    • Brings jointly either the theoretical and functional elements of the elemental options of mathematical chemistry
    • Covers functions in numerous fields equivalent to drug discovery, safety of human in addition to ecological healthiness, chemoinformatics, bioinformatics, toxicoinformatics, and computational biology, to call only a few
    • About half the booklet focuses totally on present paintings, new functions, and rising techniques for the mathematical characterization of crucial points of molecular constitution, whereas the opposite part describes purposes of structural method of new drug discovery, digital screening, protein folding, predictive toxicology, DNA constitution, and structures biology

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    Extra resources for Advances in Mathematical Chemistry and Applications. Volume 2

    Example text

    By characterising each substance in terms of the related ones, we show how Category Theory helps in this description. Afterwards, we study the similarity among substances using topological spaces, which leads us to concepts such as closure and neighbourhood, which formalise the intuition of things lying somewhere near around. The second focus of the chapter is the exploration of the potential of closure operators, and of topological closures in particular, as more general descriptors of chemical similarity.

    Chemical Applications of Graph Theory; Academic Press, London, 1976. ; Consonni. V. Handbook of Molecular Descriptors; Wiley, Weinheim, 2000. Putz, M. , Ed. , Weinheim, 2012. ; Mekenyan O. A topologycal approach to the calculation of the π-electron energy and energy gap of infinite conjugated polymers. Z. , 1980, 35(a), 739-747. Topological Approach to Fullerene [5] [6] [7] [8] [9] [10] [11] [12] [13] [14] [15] [16] [17] [18] [19] [20] [21] Advances in Mathematical Chemistry and Applications, Vol.

    Fiigure 3: (a) Reactions R 1, 2, 4 and 5 are mapped into the “halogenaation” reactionn class, and reeactions 3 and 6 into the “estterification” reeaction class. (bb) This transfoormation correesponds to a un nique morphism m ∈ between th he correspondiing substrate ggraphs. In the ppicture, font co olours match su ubstances with h their correspo onding images under . Similarity in Chemical Reaction Networks Advances in Mathematical Chemistry and Applications, Vol. 2 33 For example, in group theory, group homomorphisms map one group into another while keeping its algebraic structure; in topology preimages of open sets under continuous functions are open sets, which preserves the core topological structure of the space; in graph theory adjacency-preserving mappings transform graphs while preserving adjacencies among their vertices, and so on (Fig.

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