Predominant Information Quality Scheme for the Essential Amino Acids: An Information‐Theoretical Analysis

Esquivel, Rodolfo O.; Molina-Espíritu, Moyocoyani; López-Rosa, S.; Soriano-Correa, Catalina; Barrientos-Salcedo, Carolina; Kohout, Miroslav; Dehesa, J. S.

doi:10.1002/cphc.201500282

Cited by 17 publications

(18 citation statements)

References 55 publications

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“…As a branch of applied mathematics and computer science, information theory deals with the quantification of information for a quantum system. Immense efforts have been made to comprehend physical and chemical processes from the perspective of information theory . Considering atomic and molecular species as information systems with the electron density as the basic variable, there are various quantities in information theory to appreciate and predict their properties.…”

Section: Introductionmentioning

confidence: 99%

Information theoretic approach provides a reliable description for kinetic component of correlation energy density functional

Badooei

2018

Int J of Quantum Chemistry

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In recent years, much efforts have been invested to apply information theory for different physical and chemical problems. In this regard, one can make use of one or many of the information theoretic quantities together within an approach so‐called information functional theory to describe the energetic components and electronic properties of various systems. In the present contribution, several information theoretic quantities such as Fisher information, Shannon entropy, Onicescu information energy, and Ghosh–Berkowitz–Parr entropy based on the two representations of electron density and shape function are utilized for the prediction of kinetic component of the correlation energy density functional as an important quantity in density functional theory. Taking the atoms and isoelectronic series as benchmark sets we find that with more or less different accountabilities of the considered quantities they can be introduced as reliable measures for the kinetic energy functional. Concerning different natures of the information theoretic quantities with variety of scaling properties and physiochemical propensities, it is shown that instead of describing all data using one of such quantities individually, considering all of them concurrently provides a better view on the prediction of the kinetic component of correlation energy density functional. Hopefully, the information theoretic approach can provide an alternative pathway toward the theoretical prediction and rationalization of important quantities in density functional calculations from the perspective of information theory.

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Section: Introductionmentioning

confidence: 99%

Information theoretic approach provides a reliable description for kinetic component of correlation energy density functional

Badooei

2018

Int J of Quantum Chemistry

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“…These three quantities measure different macroscopic aspects or facets of the electron density distribution, so that each molecule has a distinctive set of these three information theory parameters . If we mutually compare two or more molecules, we expect that those with similar physicochemical properties will have electron density distributions with a similar spread.…”

Section: Information Theory Measuresmentioning

confidence: 99%

“…Recently, a different approach has emerged for exploring the chemical space. This new alternative is driven by an information theory methodology, and is based on quantification of the structural shape of electron density distribution of molecules . These studies suggest that molecules with similar informational properties (e.g.…”

Section: Introductionmentioning

confidence: 99%

Study of the Chemical Space of Selected Bacteriostatic Sulfonamides from an Information Theory Point of View

et al. 2016

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The relative structural location of a selected group of 27 sulfonamide-like molecules in a chemical space defined by three information theory quantities (Shannon entropy, Fisher information, and disequilibrium) is discussed. This group is composed of 15 active bacteriostatic molecules, 11 theoretically designed ones, and para-aminobenzoic acid. This endeavor allows molecules that share common chemical properties through the molecular backbone, but with significant differences in the identity of the chemical substituents, which might result in bacteriostatic activity, to be structurally classified and characterized. This is performed by quantifying the structural changes on the electron density distribution due to different functional groups and number of electrons. The macroscopic molecular features are described by means of the entropy-like notions of spatial electronic delocalization, order, and uniformity. Hence, an information theory three-dimensional space (IT-3D) emerges that allows molecules with common properties to be gathered. This space witnesses the biological activity of the sulfonamides. Some structural aspects and information theory properties can be associated, as a result of the IT-3D chemical space, with the bacteriostatic activity of these molecules. Most interesting is that the active bacteriostatic molecules are more similar to para-aminobenzoic acid than to the theoretically designed analogues.

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“…Nowadays, there is an increasing interest on the dimensional dependence of the entropic properties for the stationary states of the multidimensional quantum systems in order to contribute to the emergent informational representation of the quantum systems which extends and complements the standard energetic representation. This is basically because of the increasing relevance of entropic properties in numerous biological, chemical, and physical phenomena as well as in electronic correlations and chemical reactions . The determination of these entropic properties requires huge numerical calculations which often obscure and hide the basic phenomena.…”

Section: Introductionmentioning

confidence: 99%

The Shannon entropy of high‐dimensional hydrogenic and harmonic systems

Dehesa

Belega

Toranzo

et al. 2019

Int J of Quantum Chemistry

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There exists an increasing interest on the dimensionality dependence of the entropic properties for the stationary states of the multidimensional quantum systems in order to contribute to its emergent informational representation, which extends and complements the standard energetic representation. Nowadays, this is specially so for high-dimensional systems as they have been recently shown to be very useful in both scientific and technological fields. In this work, the Shannon entropy of the discrete stationary states of the high-dimensional harmonic (ie, oscillator-like) and hydrogenic systems is analytically determined in terms of the dimensionality, the potential strength, and the state's hyperquantum numbers. We have used an informationtheoretic methodology based on the asymptotics of some entropy-like integral functionals of the orthogonal polynomials and hyperspherical harmonics which control the wave functions of the quantum states, when the polynomial parameter is very large; this is basically because such a parameter is a linear function of the system's dimensionality. Finally, it is shown that the Shannon entropy of the D-dimensional harmonic and hydrogenic systems has a logarithmic growth rate of the type D log D when D ! ∞. K E Y W O R D S high-dimensional harmonic systems, high-dimensional hydrogenic systems, high-dimensional quantum systems, logarithmic integrals of orthogonal polynomials-asymptotics, Shannon entropy of high-dimensional quantum systems 1 | INTRODUCTION Multidimensional quantum systems consisting of many particles are a major challenge in Quantum Chemistry and Physics, as their behavior can be determined only with immense computational power. The physical solutions of their associated wave equations, and consequently all the chemical and physical properties of these systems, crucially depend on the space dimensionality D. Scientists are trying to discover elegant notions and techniques to simplify the problem (see, eg, ref. [1]). The 1986 Nobel Prize in Chemistry winner Dudley Robert Herschbach et al have developed [2][3][4][5] a very useful strategy to study the atomic and molecular systems, the D-dimensional scaling method, where the D is the basic variable. The pseudoclassical or highdimensional (D ! ∞) limit is the starting point of this strategy. Indeed, this method requires to solve a finite many-electron problem in the (D ! ∞)-limit, and then perturbation theory in 1D is used to have an approximate result for the standard dimension (D = 3), obtaining at times a quantitative accuracy comparable to the self-consistent Hartree-Fock calculations. Most important here is that the electronic structure for the (D ! ∞)-limit is beguilingly simple and exactly computable for any atom and molecule. For finite D but very large, the electrons are confined to harmonic oscillations about the fixed positions attained in the (D ! ∞)-limit. Indeed, at this high-dimensional limit, the electrons of a many-electron system assume fixed positions relative to

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Predominant Information Quality Scheme for the Essential Amino Acids: An Information‐Theoretical Analysis

Cited by 17 publications

References 55 publications

Information theoretic approach provides a reliable description for kinetic component of correlation energy density functional

Information theoretic approach provides a reliable description for kinetic component of correlation energy density functional

Study of the Chemical Space of Selected Bacteriostatic Sulfonamides from an Information Theory Point of View

The Shannon entropy of high‐dimensional hydrogenic and harmonic systems

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