协调 MA'AT 和寡糖连接构象的分子动力学模型。
Reconciling MA'AT and molecular dynamics models of linkage conformation in oligosaccharides.
机构信息
Department of Chemistry and Biochemistry, University of Notre Dame, Notre Dame, IN 46556-5670, USA.
Complex Carbohydrate Research Center, University of Georgia, Athens, GA 30602, USA.
出版信息
Phys Chem Chem Phys. 2020 Jul 8;22(26):14454-14457. doi: 10.1039/d0cp01389g.
Abstract
MA'AT conformational models of the phi torsion angles of O-glycosidic linkages differ from those obtained from MD simulation. To determine the source of the discrepancy, MA'AT analyses were performed using DFT-derived equations obtained with and without psi constraints. The resulting phi models were essentially the same, indicating a force-field problem. Circular standard deviations (CSDs) were found to provide reliable estimates of torsional averaging.
摘要
MA'AT 构象模型中 O-糖苷键的 phi 扭转角与 MD 模拟得到的结果不同。为了确定差异的来源，使用带有和不带有 psi 约束的 DFT 导出方程进行了 MA'AT 分析。得到的 phi 模型基本相同，表明这是一个力场问题。发现圆标准偏差（CSD）可以可靠地估计扭转平均。
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