Towards biochemically relevant QM computations on nucleic acids: Controlled electronic structure geometry optimization of nucleic acid structural motifs using penalty restraint functions

Physical Chemistry Chemical Physics

Volumn 17, Issue 2, 2015, Pages 1399-1410

  Kruse, Holger ^a   Šponer, Jiří ^a,b  

^a CENTRAL EUROPEAN INSTITUTE OF TECHNOLOGY   (Czech Republic)

^b INSTITUTE OF BIOPHYSICS   (Czech Republic)

Author keywords

[No Author keywords available]

Indexed keywords

DNA B; GUANINE QUADRUPLEX; RNA;

CHEMISTRY; ELECTRON; MOLECULAR DYNAMICS; NUCLEOTIDE MOTIF; QUANTUM THEORY; THERMODYNAMICS;

DNA, B-FORM; ELECTRONS; G-QUADRUPLEXES; MOLECULAR DYNAMICS SIMULATION; NUCLEOTIDE MOTIFS; QUANTUM THEORY; RNA; THERMODYNAMICS;

EID: 84916623337     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/c4cp04680c     Document Type: Article

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