标题： 溶剂化甘氨酸的分子内和水介导的互变异构性 显示英文标题

标题： Intramolecular and water mediated tautomerism of solvated glycine

摘要： 质子转移互变异构在水中的理解以及溶剂效应对质子平衡的表征面临重大挑战。 利用基于最新深度学习势能的分子动力学模拟和增强采样方法，我们提供了在水中溶剂化的甘氨酸的所有构型转变的全面描述，并确定了这些过程的准确自由能曲线。 我们观察到，溶剂化甘氨酸的中性和两性离子形式之间的互变异构可以通过甘氨酸内的分子内质子转移以及接触离子对（阴离子甘氨酸和水合氢离子）或分离离子对（阳离子甘氨酸和氢氧根离子）中的分子间质子转移发生。 显示英文摘要

摘要： The understanding of prototropic tautomerism in water and the characterization of solvent effects on protomeric equilibrium pose significant challenges. Using molecular dynamics simulations based on state-of-the-art deep learning potential and enhanced sampling methods, we provide a comprehensive description of all configurational transformations in glycine solvated in water and determine accurate free energy profiles of these processes. We observe that the tautomerism between the neutral and zwitterionic forms of solvated glycine can occur by both intramolecular proton transfer in glycine and intermolecular proton transfer in the contact ion pair (anionic glycine and hydronium ion) or the separated ion pair (cationic glycine and hydroxide ion).