New PDF release: Advances in Mathematical Chemistry and Applications. Volume

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 the world over well known specialists in those volumes.

Each quantity contains a sensible integration of mathematical and chemical innovations 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 various extra issues comparable to topological methods 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 equipment and Bayesian thoughts; in silico toxicity prediction equipment; drug layout; integration of bioinformatics and structures biology, molecular docking, and molecular dynamics; metalloenzyme types; protein folding types; molecular periodicity; generalized topologies and their purposes; and plenty of more.

    • Brings jointly either the theoretical and sensible elements of the basic recommendations of mathematical chemistry
    • Covers functions in several fields similar to drug discovery, defense of human in addition to ecological well-being, chemoinformatics, bioinformatics, toxicoinformatics, and computational biology, to call only a few
    • About half the booklet focuses totally on present paintings, new functions, and rising ways for the mathematical characterization of crucial points of molecular constitution, whereas the opposite part describes functions 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

    In this way, morphisms in a category of reaction networks simultaneously induce characteristic properties on chemical substances and classify them according to those properties; so we may say equivalently that x belongs to the class ( ), or that x has the property ( ). This classification methodology follows a well-known principle of network analysis, perhaps most explicitly stated in social sciences: ‘actors of the same role relate in the same way to actors of the same given roles’. For instance, we say that a ‘parent’ is someone who has a ‘son’; and conversely, a ‘son’ is someone who descends from a ‘parent’.

    Similarity Through Closure Operators Now that we have dealt with the problem of inducing chemical properties from chemical relations, we can study similarity in chemical reaction networks. Previous works on chemical similarity have relied mostly on metric functions, assigning a real value to the degree of similarity between each pair of substances [21]. In the present contribution we use closure operators as the basic descriptors of similarity. Definition 2 (Closure operator). A closure operator on a set is a function cl ∶ ( ) → ( ), where ( ) is the power set of , such that for any , ⊆ : i) ⊆ cl( ), ii) ⊆ implies cl( ) ⊆ cl( ), iii) cl(cl( )) = cl( ).

    In particular, this chapter deals with topological modeling of fullerene isomerisation. 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.

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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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