Potential energy surfaces of an adenine-thymine base pair and its methylated analogue in the presence of one and two water molecules: Molecular mechanics and correlated ab initio study

Journal of Physical Chemistry B

Volumn 109, Issue 24, 2005, Pages 12206-12213

  Kabeláč, Martin ^a   Zendlová, Lucie ^a   Řeha, David ^a   Hobza, Pavel ^a  

^a NONE

Author keywords

[No Author keywords available]

Indexed keywords

DATA ACQUISITION; FREE ENERGY; HYDRATION; HYDROGEN BONDS; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; POTENTIAL ENERGY; SURFACE PHENOMENA;

BASE PAIRS; METHYLATION; POTENTIAL ENERGY SURFACES; SOLVENT EFFECTS;

NUCLEIC ACIDS;

ADENINE; DRUG DERIVATIVE; THYMINE; WATER;

ARTICLE; BASE PAIRING; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; METHYLATION;

ADENINE; BASE PAIRING; COMPUTER SIMULATION; METHYLATION; MODELS, MOLECULAR; MOLECULAR STRUCTURE; THYMINE; WATER;

EID: 22444434698     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp045970d     Document Type: Article

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