Convergence of calculated nuclear magnetic resonance chemical shifts in a protein with respect to quantum mechanical model size

Journal of Molecular Structure: THEOCHEM

Volumn 898, Issue 1-3, 2009, Pages 56-61

  Johnson, Erin R ^a   DiLabio, Gino A ^b  

^a DUKE UNIVERSITY   (United States)

^b NATIONAL RESEARCH COUNCIL CANADA   (Canada)

Author keywords

Mulliken charges; Nuclear magnetic resonance chemical shifts; Quantum capping potentials; Quantum mechanics molecular mechanics; Theoretical calculations

Indexed keywords

EID: 60749133843     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2008.07.042     Document Type: Article

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