Cation—π and amino-acceptor interactions between hydrated metal cations and dna bases. a quantum-chemical view

Journal of Biomolecular Structure and Dynamics

Volumn 17, Issue 6, 2000, Pages 1087-1096

  Šponer, Jiří ^a   Šponer, Judit E ^a   Leszczynski, Jerzy ^b  

^a J HEYROVSKÝ INSTITUTE OF PHYSICAL CHEMISTRY   (Czech Republic)

^b JACKSON STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BENZENE; BIOPOLYMER; CATION; CYTOSINE; DNA BASE; HYDROGEN; METAL ION; NITROGEN;

ARTICLE; DNA STRUCTURE; ELECTRON TRANSPORT; ENERGY TRANSFER; HYDRATION; HYDROGEN BOND; MOLECULAR DYNAMICS; MOLECULAR INTERACTION; MOLECULAR STABILITY; PRIORITY JOURNAL; QUANTUM CHEMISTRY; STRUCTURE ANALYSIS; THERMODYNAMICS;

CATIONS; CYTOSINE; DNA; METALS; MODELS, MOLECULAR; WATER; ZINC;

EID: 0033913014     PISSN: 07391102     EISSN: 15380254     Source Type: Journal    
DOI: 10.1080/07391102.2000.10506594     Document Type: Article

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43. The magnesium hexahydrate—cytosine geometries shown by the calculations are more favorable than those observed in the crystal. It is because the structure obtained by the constrained gradient optimization is obviously the structure with the lowest energy assuming these constraints; other structures are necessarily higher in energy