通过DFT/MD理论模拟，证明了温度可以影响关键中间物种H/CO在催化剂表面的吸附自由能/扩散趋势，水活度和关键基元反应的动力学，发现降低温度有助于抑制析氢反应，促进C-C偶联和C2H5OH的生成。

We apply multi-scale computational approaches such as atomistic and coarse-grained MD simulations, DFT calculations and hybrid QM/MM simulations to understand enzyme mechanism in great depth. For this ...