Information-theoretic space from simple atomic and molecular systems to biological and pharmacological molecules

被引:16
|
作者
Esquivel, R. O. [1 ,2 ]
Lopez-Rosa, S. [2 ,3 ]
Molina-Espiritu, M. [1 ]
Angulo, J. C. [2 ,4 ]
Dehesa, J. S. [2 ,4 ]
机构
[1] Univ Autonoma Metropolitana, Dept Quim, Mexico City 09340, DF, Mexico
[2] Univ Granada, Inst Carlos Fis Teor & Computac 1, E-18071 Granada, Spain
[3] Univ Seville, Dept Fis Aplicada 2, E-41012 Seville, Spain
[4] Univ Granada, Dept Fis Atom Mol & Nucl, E-18071 Granada, Spain
关键词
Information theory; Shannon entropy/Fisher information; Chemical space; Statistical complexity; CHEMICAL SPACE; DENSITY;
D O I
10.1007/s00214-016-2002-x
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
In this letter, we present an Information-Theoretic Space generated from the Shannon entropy, the Fisher information, and the disequilibrium measures along with their corresponding Fisher-Shannon and LMC complexity measures, which unveils the unique physical, chemical and biological aspects of a great diversity of many-electron systems, ranging from neutral and ionized atomic systems and simple molecules to much more complex systems such as amino acids and pharmacological molecular ensembles. This endeavour is achieved upon the physical ground that atoms and molecules can be described through the basic information-theoretic notions of delocalization, order, uniformity and complexity, thus revealing that a universal three-dimensional information-theoretic chemical space for all systems of Nature there might exist.
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页数:6
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