Theoretical exploration of the cooperative effect in NMF-NMF-amino acid residue hydrogen bonding system.
作者： Xichen Li , Wenlan Liu , Kening Sun , Yan Wang , Hongwei Tan
DOI: 10.1039/B804291H
关键词: Hydrogen bond 、 Stereochemistry 、 Dimer 、 Trimer 、 Residue (chemistry) 、 Crystallography 、 Weak interaction 、 Non-negative matrix factorization 、 Cooperativity 、 Interaction energy 、 Chemistry
摘要: This paper presents a theoretical study of the cooperative effect in sixteen linearly-arranged trimer systems consisting N-methylformamide dimer and an extra amino acid residue. These systems, NMF–NMF–AAR, short, have been systematically investigated by full optimization at B3LYP/cc-pVTZ level subsequent electronic energy calculations PBE1PBE/cc-pVTZ, HF/cc-pVTZ MP2/cc-pVTZ, respectively. Obvious spatial transformation due to energetic factors has found almost all trimers. Systematic analysis weak interaction components shown that: (1) these bonding structure combine determine stability both HB1 HB2. For HB2, constituent residue also plays crucial role interfering with neighboring moieties; (2) large contribution overall hydrogen claimed importance cooperativity our systems; (3) non-hydrogen are be non-negligible (4) moreover, between is always positive. The good performances PBE1PBE PM6 established comparisons methods.
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