...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Journal of Biomolecular Structure and Dynamics >Molecular dynamics simulations of cellulase homologs in aqueous 1-ethyl-3-methylimidazolium chloride
【24h】

Molecular dynamics simulations of cellulase homologs in aqueous 1-ethyl-3-methylimidazolium chloride

机译：含乙基-3-甲基咪唑水溶液中纤维素酶同源物的分子动力学模拟

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

Pretreating biomass using ionic liquids (ILs) can decrease cellulose crystallinity and lead to improved hydrolysis. However, cellulase activity is often reduced in even low concentrations of ILs, necessitating complete washing between pretreatment and hydrolysis steps. To better understand how ILs interact with enzymes at the molecular scale, endoglucanase E1 from Acidothermus cellulolyticus was simulated in aqueous 1-ethyl-3-methylimidazolium chloride ([Emim]Cl). Homologs with differing surface charge were also simulated to assess the role of electrostatic interactions between the enzyme and the surrounding solvent. Chloride anions interacted with the enzyme surface via Coulomb or hydrogen bond interactions, while [Emim] cations primarily formed hydrophobic or ring stacking interactions. Cations strongly associated with the binding pocket of E1, potentially inhibiting the binding of substrate molecules. At elevated temperatures, cations also disrupted native hydrophobic contacts and caused some loss of secondary structure. These observations suggested that both cations and anions could influence enzyme behavior and that denaturing and inhibitory interactions might both be important in aqueous IL systems.
机译：使用离子液体（ILS）的预处理生物质可以降低纤维素结晶并导致改善水解。然而，纤维素酶活性通常在低浓度的IL中降低，需要在预处理和水解步骤之间完全洗涤。为了更好地了解ILS如何在分子尺度以酶与酶相互作用，在酸热剂纤维素水溶液中的内切葡聚糖酶E1在含水1-乙基-3-甲基咪唑氯化铵（[emim] Cl）中。还模拟了具有不同表面电荷的同源物，以评估酶与周围溶剂之间的静电相互作用的作用。氯化物阴离子通过库仑或氢键相互作用与酶表面相互作用，而液体阳离子主要形成疏水或环堆叠相互作用。阳离子与E1的结合袋强烈相关，可能抑制底物分子的结合。在升高的温度下，阳离子也破坏了天然疏水接触并引起了一些二级结构的损失。这些观察结果表明，两个阳离子和阴离子都可以影响酶行为，并且变性和抑制相互作用在IL系统中可能都很重要。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号