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Density functional theory study of contribution of many‐body energies to binding energy for alanine‐(water) 4 complex
Author(s) -
Chaudhari Ajay,
Lee ShyiLong
Publication year - 2004
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.20358
Subject(s) - binding energy , density functional theory , relaxation (psychology) , chemistry , total energy , conformational isomerism , many body theory , alanine , energy (signal processing) , water body , computational chemistry , thermodynamics , atomic physics , physics , molecule , quantum mechanics , geotechnical engineering , psychology , biochemistry , organic chemistry , amino acid , engineering , displacement (psychology) , psychotherapist , social psychology
The lowest energy conformer of alanine‐(water) 4 complex (Spectrochim. Acta A, 59, 2619, 2003) was studied in more detail using Density Functional Theory methods B3LYP/6‐31+G*. The total energy and binding energy for this complex is –629.514437 hartrees and –41.02 kcal/mol, respectively. Relaxation energy and many‐body energies, i.e., two‐, three‐, four‐, and five‐body energies, were obtained for this complex using many‐body analysis to elucidate their contribution to the binding energy of the complex. It was found that relaxation energy as well as all many‐body energies had significant contributions to the total binding energy. The highest contribution is from two‐body energies. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2005