hide
Free keywords:
-
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.
