All-atom simulation and excess properties study on intermolecular interactions of amide–water system

✍ Scribed by Rong Zhang; Dunsheng Zheng; Yufang Pan; Sanlai Luo; Wenjuan Wu; Haoran Li

• Publisher: Elsevier Science
• Year: 2008
• Tongue: English
• Weight: 202 KB
• Volume: 875
• Category: Article
• ISSN: 0022-2860
• DOI: 10.1016/j.molstruc.2007.04.012

✦ Synopsis

All-atom models have been adopted for molecular dynamics simulation. The excess relative extant of hydrogen bond g E rel in MD simulation is introduced to describe the anomalous non-ideal behaviors of amide-water mixtures. Interestingly, the g E rel calculated by the MD simulations in the amide aqueous solutions shows the largest deviation at x amide % 0.33 which presents excellent agreement with the excess enthalpy in the concentration dependence. The hydrogen bond of C@OÁ Á ÁHWAOW might play a role of bridge between the self-associate clusters of amide and water. It is very likely that the stable configuration of (Amide) m AEC@OÁ Á ÁHWAOWAE(H 2 O) n leads to the largest deviation of g E rel and excess enthalpy observing at x amide % 0.33.