How to model solvation of peptides? Insights from a quantum mechanical and molecular dynamics study of N-methylacetamide. 2.15N and 17O nuclear shielding in water and in acetone

Journal of Physical Chemistry B

Volumn 109, Issue 19, 2005, Pages 9830-9838

  Mennucci, Benedetta ^a   Martínez, José M ^b  

^a UNIVERSITY OF PISA   (Italy)

^b UNIVERSITY OF SEVILLE   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

AMINO ACIDS; CONTINUUM MECHANICS; HYDROGEN BONDS; MOLECULAR DYNAMICS; QUANTUM THEORY; REGRESSION ANALYSIS; SURFACE PHENOMENA;

PEPTIDES; SOLVATION; STATIC EFFECTS; UV SPECTRA;

PROTEINS;

EID: 84962426744     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp050035r     Document Type: Article

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