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

Esquivel, R. O., Molina-Espíritu, M., López-Rosa, S., Soriano-Correa, C., Barrientos-Salcedo, C., Kohout, M., et al. (2015). Predominant Information Quality Scheme for the Essential Amino Acids: An Information-Theoretical Analysis. ChemPhysChem, 16(12), 2571-2581. doi:10.1002/cphc.201500282.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-0028-55D0-2 Version Permalink: http://hdl.handle.net/21.11116/0000-0001-17DD-D
Genre: Journal Article

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Esquivel, Rodolfo O.1, Author
Molina-Espíritu, Moyocoyani1, Author
López-Rosa, Sheila1, Author
Soriano-Correa, Catalina1, Author
Barrientos-Salcedo, Carolina1, Author
Kohout, Miroslav2, Author              
Dehesa, Jesús S.1, Author
Affiliations:
1External Organizations, ou_persistent22              
2Miroslav Kohout, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863417              

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 Abstract: In this work we undertake a pioneer information-theoretical analysis of 18 selected amino acids extracted from a natural protein, bacteriorhodopsin (1C3W). The conformational structures of each amino acid are analyzed by use of various quantum chemistry methodologies at high levels of theory: HF, M062X and CISD(Full). The Shannon entropy, Fisher information and disequilibrium are determined to grasp the spatial spreading features of delocalizability, order and uniformity of the optimized structures. These three entropic measures uniquely characterize all amino acids through a predominant information-theoretic quality scheme (PIQS), which gathers all chemical families by means of three major spreading features: delocalization, narrowness and uniformity. This scheme recognizes four major chemical families: aliphatic (delocalized), aromatic (delocalized), electro-attractive (narrowed) and tiny (uniform). All chemical families recognized by the existing energy-based classifications are embraced by this entropic scheme. Finally, novel chemical patterns are shown in the information planes associated with the PIQS entropic measures.

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Language(s): eng - English
 Dates: 2015-07-142015-08-24
 Publication Status: Published in print
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 Rev. Method: -
 Identifiers: ISI: 000359906900011
DOI: 10.1002/cphc.201500282
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Title: ChemPhysChem
Source Genre: Journal
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Publ. Info: Weinheim, Germany : Wiley-VCH
Pages: - Volume / Issue: 16 (12) Sequence Number: - Start / End Page: 2571 - 2581 Identifier: ISSN: 1439-4235
CoNE: https://pure.mpg.de/cone/journals/resource/954925409790