Solid State and Structural Chemistry Unit, Indian Institute of Science, Bengaluru 560012, Karnataka, India.
Phys Rev Lett. 2022 Mar 11;128(10):108101. doi: 10.1103/PhysRevLett.128.108101.
The role of water in biological processes is studied in three reactions, namely, the Fe-CO bond rupture in myoglobin, GB1 unfolding, and insulin dimer dissociation. We compute both internal and external components of friction on relevant reaction coordinates. In all of the three cases, the cross-correlation between forces from protein and water is found to be large and negative that serves to reduce the total friction significantly, increase the calculated reaction rate, and weaken solvent viscosity dependence. The computed force spectrum reveals bimodal 1/f noise, suggesting the use of a non-Markovian rate theory.
在三个反应中研究了水在生物过程中的作用，即肌红蛋白中 Fe-CO 键的断裂、GB1 展开和胰岛素二聚体的解离。我们计算了相关反应坐标上摩擦力的内部和外部分量。在所有三种情况下，都发现蛋白质和水之间的力的互相关很大且为负，这有助于显著降低总摩擦力，提高计算的反应速率，并减弱溶剂粘度的依赖性。计算出的力谱显示出双模态 1/f 噪声，表明需要使用非马尔可夫率理论。
