共 30 条
Hydrogen bonding between amino acid backbone and side chain analogues: A high-level ab initio study
被引:61
作者:
Kim, KS
[1
]
Friesner, RA
[1
]
机构:
[1] Columbia Univ, Dept Chem, New York, NY 10027 USA
关键词:
D O I:
10.1021/ja971836d
中图分类号:
O6 [化学];
学科分类号:
0703 ;
摘要:
We have carried out calculations of hydrogen-bonding structures and energies, using the pseudospectral local MP2 methodology and a high-quality triple zeta basis set for a large set of amino acid side chain analogues. Both neutral and charged amino acid analogues are examined, and interactions between donors and the pi electron acceptor moiety in a benzene ring are considered. A total of > 140 structures have been studied, representing all possible hydrogen-bonding interactions between a set of 11 amino acid side chain analogues. The effects of electron correlation, basis set size, and basis set superposition error are analyzed in detail for this data set. A particular focus of the paper in terms of chemically interesting effects is the influence of resonance interactions upon hydrogen-bonding strength, which is elucidated quantitatively for a significant number of donor-acceptor pairs. Finally, it is observed that donors and accepters fall into "strong" and "weak" categories, with the weak species severely damping the variation in hydrogen-bonding strength as the partner donor or acceptor is varied.
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页码:12952 / 12961
页数:10
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