【摘要】 以含甲基侧链和无甲基侧链的二肽结构为研究对象,在保持其他位置原子和结构不变的情况下,用C原子取代形成氢键的N原子,并以全铺展结构作为基准,C原子取代后,视原有构象中库仑作用和空间位阻不发生变化,初步估算了“氢键键能”,与经验结果相近.在估算氢键键能上具有一定的参考价值.更多还原

【Abstract】 In this paper,α-dipeptide with and without the side chain methyl group were studied.We replaced the motif NH which is involved in the hydrogen-bonding by a fragment CH₂,at the same time keeping the position of other atoms fixed.The coulomb interactions and the steric repulsive interactions are constant during replacing.Taking the full extended structure as the "reference",the hydrogen-bonding energies were calculated.The results are similar with experimental parameters.更多还原