Ab initio calculations on peptide-derived oxazoles and thiazoles: Improved molecular mechanics parameters for the AMBER* force field

被引：0
|
作者：
Christopher D.J. Boden
Gerald Pattenden
机构：
[1] Nottingham University,Department of Chemistry
来源：
Journal of Computer-Aided Molecular Design | 1999年 / 13卷
关键词：
ionophores; oxazole; peptides; thiazole; torsion parameters;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
Ab initio calculations at the RHF/6-31G* and MP2/6- 31G*//RHF/6-31G* levels of theory are performed for 2-methyl-4-carboxamido-oxazoles and -thiazoles, including rotational profiles for the ring-carboxamide bond, which showed the expected conjugation and hydrogen bonding effects. On the basis of these data, newly optimised stretch, bend and torsional parameters for the AMBER* force field are derived, along with CHELPG-fitted partial atomic charges.
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页码：153 / 166
页数：13
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