title: Predominant information quality scheme for the essential amino acids: an information-theoretical analysis.
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.
authors.affiliation: Departamento de Química, Universidad Autónoma Metropolitana, 09340-México, D.F. (México). esquivel@xanum.uam.mx.|Instituto Carlos I de Física Teórica y Computacional, Universidad de Granada, 18071-Granada (Spain). esquivel@xanum.uam.mx.
authors.forename: Rodolfo O
authors.initials: RO
authors.lastname: Esquivel
authors.affiliation: Departamento de Química, Universidad Autónoma Metropolitana, 09340-México, D.F. (México).
authors.forename: Moyocoyani
authors.initials: M
authors.lastname: Molina-Espíritu
authors.affiliation: Instituto Carlos I de Física Teórica y Computacional, Universidad de Granada, 18071-Granada (Spain).|Departamento de Física Aplicada II, Universidad de Sevilla, 41012-Sevilla (Spain).
authors.forename: Sheila
authors.initials: S
authors.lastname: López-Rosa
authors.affiliation: Laboratorio de Química Computacional, FES-Zaragoza, Universidad Nacional Autónoma de México, 09230-Iztapalapa, México, D.F. (México).
authors.forename: Catalina
authors.initials: C
authors.lastname: Soriano-Correa
authors.affiliation: Facultad de Bioanálisis-Veracruz, Universidad Veracruzana, Laboratorio de Química Médica y Quimiogenómica, 91700-Veracruz (México).
authors.forename: Carolina
authors.initials: C
authors.lastname: Barrientos-Salcedo
authors.affiliation: Max Planck Institute for Chemical Physics of Solids, Noethnitzer Str. 40, 01187-Dresden (Germany).
authors.forename: Miroslav
authors.initials: M
authors.lastname: Kohout
authors.affiliation: Departamento de Física Atómica, Molecular y Nuclear, Universidad de Granada, 18071-Granada (Spain).
authors.forename: Jesús S
authors.initials: JS
authors.lastname: Dehesa
mesh_terms: D000601:Amino Acids, Essential / Q000737:chemistry*; D001436:Bacteriorhodopsins / Q000737:chemistry; D007257:Information Theory
chemical_list: D000601:Amino Acids, Essential; D001436:Bacteriorhodopsins
keywords: amino acids; computational biochemistry; conformational analysis; electronic structures; information theory