Conformational search for zwitterionic leucine and hydrated conformers of both the canonical and zwitterionic leucine using the DFT-CPCM model

Vibrational Spectroscopy

Volumn 56, Issue 1, 2011, Pages 74-81

  Rai, Amareshwar Kumar ^b   Xu, Xuee ^a   Lin, Zijing ^a   Rai, D K ^b  

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

^b BANARAS HINDU UNIVERSITY   (India)

Author keywords

DFT B3LYP methods; Discrete SCRF model; Hydration; Solvation; Zwitterionic conformers of leucine

Indexed keywords

CANONICAL FORM; CANONICAL STRUCTURE; CHEMICAL HARDNESS; CONFORMATIONAL SEARCH; CONTINUUM SOLVENTS; DFT/B3LYP METHODS; DISCRETE SCRF MODEL; ENERGY ORDERINGS; ENERGY SEPARATIONS; EXPLICIT WATER; GASPHASE; GEOMETRICAL PARAMETERS; L-LEUCINE; LOWEST ENERGY STRUCTURE; MICROSOLVATION; RELATIVE ENERGIES; ROTAMERS; SINGLE BOND; SINGLE-POINT ENERGY; STABLE CONFORMERS; STABLE STRUCTURES; STRUCTURAL PARAMETER; VERTICAL ELECTRON AFFINITIES; VERTICAL IONIZATION ENERGY; WATER MOLECULE; ZWITTERIONIC CONFORMERS OF LEUCINE; ZWITTERIONIC FORMS;

CONFORMATIONS; ELECTRON AFFINITY; GAS HYDRATES; GASES; HYDRATION; IONIZATION POTENTIAL; MOLECULES; OPTIMIZATION; SOLVATION;

AMINO ACIDS;

EID: 79954607389     PISSN: 09242031     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.vibspec.2010.10.006     Document Type: Article

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