质子转移反应自由能的第一性原理分子动力学模拟
Free energy calculations of a proton transfer reaction by simulated tempering umbrella sampling first principles molecular dynamics simulations
摘要：
本文提出了一种计算化学反应自由能的模拟回火方法--模拟回火伞取样法。采用第一性原理分子动力学模拟对水溶液中丙二醛分子内质子转移反应进行了模拟研究。该方法可以方便地增强反应坐标空间的构象采样，并能准确地计算反应坐标上的自由能。此外，模拟回火伞采样提供的轨迹数据比传统的伞采样方法更有效。
英文摘要：
A new simulated tempering method, which is referred to as simulated tempering umbrella sampling, for calculating the free energy of chemical reactions is proposed. First principles molecular dynamics simulations with this simulated tempering were performed in order to study the intramolecular proton transfer reaction of malonaldehyde in aqueous solution. Conformational sampling in reaction coordinate space can be easily enhanced with this method, and the free energy along a reaction coordinate can be calculated accurately. Moreover, the simulated tempering umbrella sampling provides trajectory data more efficiently than the conventional umbrella sampling method.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
