期刊
JOURNAL OF CHEMICAL INFORMATION AND MODELING
卷 49, 期 9, 页码 2067-2076出版社
AMER CHEMICAL SOC
DOI: 10.1021/ci9001469
关键词
-
Hybrid density functional theory calculations are used to investigate the strength of hydrogen bonds of structurally different molecules in complex with a standard donor and acceptor in vacuo. B3LYP/aug-cc-pVDZ calculations with one angle constraint lead to excellent correlations with experimental data (R-2 = 0.94, s(y) = 0.45 for acceptors and R-2 = 0.77, s(y) = 0.88 for donors). Substitutions of aromatic systems by electron donating and -withdrawing groups show a reinforcement of the interaction when substituting an acceptor with electron donating groups and weakening by substitution with electron withdrawing groups. For donor systems the opposite effect can be observed. Drug design of novel ligands will be able to profit from the predictive power of the method established, as hydrogen bonds between receptor and drug molecules are an important criterion for binding affinities.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据