论文标题
增强的采样揭示了有机级联反应的主要途径
Enhanced sampling reveals the main pathway of an organic cascade reaction
论文作者
论文摘要
正常的分子动力学模拟通常由于形成过渡态的可能性低而无法模拟化学反应。因此，实施增强的采样方法以加速化学反应的发生。在这项研究中，我们提出了元动力学在模拟有机多步级联反应中的应用。反应轨迹的分析揭示了前进反应和反向反应的屏障高度。我们还对使用分子动力学和内在反应坐标（IRC）算法产生反应途径的优势和缺点进行了讨论。
Normal molecular dynamics simulations are usually unable to simulate chemical reactions due to the low probability of forming the transition state. Therefore, enhanced sampling methods are implemented to accelerate the occurrence of chemical reactions. In this investigation, we present an application of metadynamics in simulating an organic multi-step cascade reaction. The analysis of the reaction trajectory reveals the barrier heights of both forward and reverse reactions. We also present a discussion of the advantages and disadvantages of generating the reactive pathway using molecular dynamics and the intrinsic reaction coordinate (IRC) algorithm.
