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Issue 36, 2008
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Theoretical exploration of the cooperative effect in NMF–NMF–amino acid residue hydrogen bonding system

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Abstract

This paper presents a theoretical study of the cooperative effect in sixteen linearly-arranged trimer systems consisting of N-methylformamide dimer and an extra amino acid residue. These trimer systems, NMF–NMF–AAR, in short, have been systematically investigated by full optimization at B3LYP/cc-pVTZ level and subsequent electronic energy calculations at PBE1PBE/cc-pVTZ, HF/cc-pVTZ and MP2/cc-pVTZ, respectively. Obvious spatial transformation due to energetic factors has been found in almost all the trimers. Systematic analysis in weak interaction energy components has shown that: (1) in these trimer systems, the bonding structure and the cooperative effect combine to determine the stability of both HB1 and HB2. For HB2, the structure of the constituent amino acid residue also plays a crucial role by interfering with the neighboring moieties; (2) the large contribution of the cooperative effect to the overall hydrogen bonding energy has claimed the importance of cooperativity in our systems; (3) the non-hydrogen bonding weak interaction components are found to be non-negligible in these trimer systems; (4) moreover, the cooperative effect between these non-hydrogen bonding components is always found to be positive. The good performances of PBE1PBE and PM6 have been established by comparisons between these methods.

Graphical abstract: Theoretical exploration of the cooperative effect in NMF–NMF–amino acid residue hydrogen bonding system

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Publication details

The article was received on 18 Mar 2008, accepted on 13 Jun 2008 and first published on 24 Jul 2008


Article type: Paper
DOI: 10.1039/B804291H
Citation: Phys. Chem. Chem. Phys., 2008,10, 5607-5615
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    Theoretical exploration of the cooperative effect in NMF–NMF–amino acid residue hydrogen bonding system

    X. Li, W. Liu, K. Sun, Y. Wang, H. Tan and G. Chen, Phys. Chem. Chem. Phys., 2008, 10, 5607
    DOI: 10.1039/B804291H

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