当前位置：
X-MOL 学术
›
Phys. Chem. Chem. Phys.
›
论文详情
Our official English website, www.x-mol.net, welcomes your
feedback! (Note: you will need to create a separate account there.)
Simulation of Raman and Raman optical activity of saccharides in solution.
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2020-01-13 , DOI: 10.1039/c9cp05682c Vladimír Palivec 1 , Vladimír Kopecký 2 , Pavel Jungwirth 1 , Petr Bouř 1 , Jakub Kaminský 3 , Hector Martinez-Seara 1
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2020-01-13 , DOI: 10.1039/c9cp05682c Vladimír Palivec 1 , Vladimír Kopecký 2 , Pavel Jungwirth 1 , Petr Bouř 1 , Jakub Kaminský 3 , Hector Martinez-Seara 1
Affiliation
|
Structural studies of sugars in solution are challenging for most of the traditional analytical techniques. Raman and Raman optical activity (ROA) spectroscopies were found to be extremely convenient for this purpose. However, Raman and ROA spectra of saccharides are challenging to interpret and model due to saccharides' flexibility and polarity. In this study, we present an optimized computational protocol that enables the simulation of the spectra efficiently. Our protocol, which results in good agreement with experiments, combines molecular dynamics and density functional theory calculations. It further uses a smart optimization procedure and a novel adaptable scaling function. The numerical stability and accuracy of individual computational steps are evaluated by comparing simulated and experimental spectra of d-glucose, d-glucuronic acid, N-acetyl-d-glucosamine, methyl β-d-glucopyranoside, methyl β-d-glucuronide, and methyl β-N-acetyl-d-glucosaminide. Overall, our Raman and ROA simulation protocol allows one to routinely and reliably calculate the spectra of small saccharides and opens the door to advanced applications, such as complete 3-dimensional structural determination by direct interpretation of the experimental spectra.
中文翻译：
溶液中糖类的拉曼和拉曼光学活性的模拟。
对于大多数传统分析技术而言，溶液中糖的结构研究具有挑战性。拉曼和拉曼光学活性（ROA）光谱仪被发现非常方便用于此目的。但是，由于糖的柔韧性和极性，糖的拉曼光谱和ROA光谱难以解释和建模。在这项研究中，我们提出了一种优化的计算协议，可以有效地模拟光谱。我们的协议可以与实验很好地吻合，将分子动力学和密度泛函理论计算结合在一起。它还使用了智能优化程序和新颖的自适应缩放功能。通过比较d-葡萄糖，d-葡萄糖醛酸的模拟光谱和实验光谱，评估各个计算步骤的数值稳定性和准确性。N-乙酰基-d-葡糖胺，甲基β-d-吡喃葡萄糖苷，甲基β-d-葡糖醛酸苷和甲基β-N-乙酰基-d-氨基葡萄糖苷。总体而言，我们的拉曼和ROA模拟协议允许人们常规且可靠地计算小糖类的光谱，并为高级应用打开了大门，例如通过直接解释实验光谱来进行完整的3维结构测定。
更新日期：2020-01-13
中文翻译：
溶液中糖类的拉曼和拉曼光学活性的模拟。
对于大多数传统分析技术而言，溶液中糖的结构研究具有挑战性。拉曼和拉曼光学活性（ROA）光谱仪被发现非常方便用于此目的。但是，由于糖的柔韧性和极性，糖的拉曼光谱和ROA光谱难以解释和建模。在这项研究中，我们提出了一种优化的计算协议，可以有效地模拟光谱。我们的协议可以与实验很好地吻合，将分子动力学和密度泛函理论计算结合在一起。它还使用了智能优化程序和新颖的自适应缩放功能。通过比较d-葡萄糖，d-葡萄糖醛酸的模拟光谱和实验光谱，评估各个计算步骤的数值稳定性和准确性。N-乙酰基-d-葡糖胺，甲基β-d-吡喃葡萄糖苷，甲基β-d-葡糖醛酸苷和甲基β-N-乙酰基-d-氨基葡萄糖苷。总体而言，我们的拉曼和ROA模拟协议允许人们常规且可靠地计算小糖类的光谱，并为高级应用打开了大门，例如通过直接解释实验光谱来进行完整的3维结构测定。
京公网安备 11010802027423号