Hydration and aggregation of a simple amino acid: The case of glycine
Hydration and aggregation of a simple amino acid: The case of glycine
复制标题
DOI：
10.1016/j.molliq.2019.112407
复制
发表时间：
2020-03-01
影响因子：
6
通讯作者：
Bruni, Fabio
中科院分区：
文献类型：
--
作者：
Di Gioacchino, Michael;Ricci, Maria Antonietta;Bruni, Fabio
甘氨酸是最小和最简单的氨基酸，在化学和制药工业中有多种应用。迄今为止，关于甘氨酸的水合和聚集的广泛的矛盾文献是可用的。本工作的目的是研究甘氨酸在水溶液中的水合和聚集特性作为甘氨酸浓度和温度的函数。这些功能是在原子水平上确定的，同位素H/D取代的中子衍射，增加了蒙特卡罗模拟。关于甘氨酸-甘氨酸聚集，证明了直接和水介导的相互作用的共存。特别地，链或环状二聚体是优选的，这取决于浓度和温度。最后，扰动的水网络，引起甘氨酸，报告和详细描述。目前的结果给出了有关的信息形成的聚合物和结晶种子在甘氨酸溶液中。(C)2020爱思唯尔B. V.保留所有权利。
Glycine is the smallest and simplest amino acid with several applications in the chemical and pharmaceutical industries. To date, a wide conflicting literature about the hydration and aggregation of glycine is available. The aim of the present work is to study the hydration and the aggregation properties of glycine in aqueous solution as a function of glycine concentration and temperature. These features are determined at atomistic level, by neutron diffraction with isotopic H/D substitution, augmented by a Monte Carlo simulation. Concerning the glycine-glycine aggregation, the coexistence of direct and water-mediated interactions is demonstrated. In particular, chains or cyclic dimers are preferred, depending on concentration and temperature. Finally, the perturbation of the water network, induced by glycine, is reported and described in detail. Present results give relevant information about formation of polymers and crystallization seeds in glycine solutions. (C) 2020 Elsevier B.V. All rights reserved.