Department of Chemistry, University of California, Irvine, California 92697-2025, USA.
Phys Chem Chem Phys. 2013 Oct 7;15(37):15382-91. doi: 10.1039/c3cp52220b.
Investigations of reaction pathways between a proton and cellobiose (CB), a glucose disaccharide of importance, were carried out in cis and trans CB using Ab Initio Molecular Dynamics (AIMD) simulations starting from optimized configurations where the proton is initially placed near groups with affinity for it. Near and above 300 K, protonated CB (H(+)CB) undergoes several transient reactions including charge transfer to the sugar backbone, water formation and dehydration, ring breaking and glycosidic bond breaking events as well as mutarotation and ring puckering events, all on a 10 ps timescale. cis H(+)CB is energetically favoured over trans H(+)CB in vacuo, with an energy gap larger than for the neutral CB.
在 cis 和 trans 纤维素二糖 (CB) 中，使用从头算分子动力学 (AIMD) 模拟研究了质子与重要的葡萄糖二糖 CB 之间的反应途径，这些模拟是从质子最初被放置在与它有亲和力的基团附近的优化构型开始的。在接近和高于 300 K 的温度下，质子化的 CB (H(+)CB) 经历了几种瞬态反应，包括向糖主链转移电荷、形成和脱水水、环断裂和糖苷键断裂事件以及互变异构和环扭转事件，所有这些反应都在 10 ps 的时间尺度内发生。在真空中，cis H(+)CB 在能量上比 trans H(+)CB 更有利，其能隙大于中性 CB。
