Effects of microsolvation and aqueous solvation on the tautomers of histidine: A computational study on energy, structure and IR spectrum

Theoretical Chemistry Accounts

Volumn 124, Issue 1-2, 2009, Pages 37-47

  Rai, Amareshwar Kumar ^a   Fei, Weixin ^a   Lu, Zhiwen ^b   Lin, Zijing ^a,b  

^a UNIVERSITY OF SCIENCE AND TECHNOLOGY OF CHINA   (China)

^b UNIVERSITY OF SCIENCE AND TECHNOLOGY OF CHINA   (China)

Author keywords

Conformers; CPCM; DFT; Histidine zwitterion water complex; Histidine water complex

Indexed keywords

EID: 70449517335     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-009-0577-1     Document Type: Article

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