Get Advances in Mathematical Chemistry and Applications. Volume PDF

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

ISBN-10: 1681080524

ISBN-13: 9781681080529

ISBN-10: 1681080532

ISBN-13: 9781681080536

Advances in Mathematical Chemistry and Applications highlights the hot 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 via sixty eight across the world well known specialists in those volumes.

Each quantity includes a sensible integration of mathematical and chemical options and covers a variety of 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 various extra issues comparable to topological ways for classifying fullerene isomers; chemical response networks; discrimination of small molecules utilizing topological molecular descriptors; GRANCH tools for the mathematical characterization of DNA, RNA and protein sequences; linear regression tools and Bayesian strategies; in silico toxicity prediction tools; drug layout; integration of bioinformatics and structures biology, molecular docking, and molecular dynamics; metalloenzyme types; protein folding versions; molecular periodicity; generalized topologies and their functions; and plenty of more.

    • Brings jointly either the theoretical and useful features of the elemental innovations of mathematical chemistry
    • Covers functions in numerous fields equivalent to drug discovery, safeguard of human in addition to ecological overall healthiness, chemoinformatics, bioinformatics, toxicoinformatics, and computational biology, to call only a few
    • About half the e-book focuses totally on present paintings, new purposes, and rising methods 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 info for Advances in Mathematical Chemistry and Applications. Volume 2

    Example text

    Isomorphisms in this category are homeomorphisms. iii) The category Graphs of graphs and adjacency-preserving mappings. Function composition and identities are defined as in Sets, which is correct since the identity mapping on the vertex set of a graph preserves adjacency, and so does the composition of adjacencypreserving mappings. Graph isomorphisms provide the isomorphisms of this category (Fig. (3)). The reaction network of Example 1 may be regarded as an object in this category. Most known mathematical constructions can be fully characterized by a category, as seen in the examples above.

    Two C50 molecules have been analyzed in detail, mapping the effects of two kinds of topological potentials, namely the Wiener index ΞW and the topological efficiency index Ξρ and ΞρE. Carbon structures minimize then their topological invariants 22 Advances in Mathematical Chemistry and Applications, Vol. 2 Graovac et al. according with the adopted TM method. Non-trivial answers on relative stability of C50 isomers have been derived, predicting a certain predominance of the C50(2) D5h molecule leaving the determination of energetic and thermodynamic quantities to future specific studies.

    RGraphs, each morphism ∶ → ′ ∈ defines a context with = and attribute set ℳ = ′, induced by the category-theoretical identity of those sets. Concepts on this context are defined with respect to the properties induced on by ker . Thus, for any ⊂ , the closure gives us the extent of the minimum concept containing , that is, the set of substances that share the maximum set of attributes common to all elements of . Intuitively, this is the complete set of substances that are as similar to elements of as elements of are among themselves.

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    Advances in Mathematical Chemistry and Applications. Volume 2 by Subhash C. Basak, Visit Amazon's Guillermo Restrepo Page, search results, Learn about Author Central, Guillermo Restrepo, , Jose L. Villaveces

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