Dmitriev A V, Markov I V, Baryshnikov V G, Tverdislov V A
Biofizika. 2006 Jul-Aug;51(4):698-703.
An explanation for the ionic selectivity of the bacterial potassium channel K(CS)A is offered, which is based on a comparison of energy interactions of lithium, sodium, and potassium cations with the atoms of the selective filter of an protein pore. Using quantum-chemical calculations, the presence of a deeper potential hole for potassium ions was discovered, which explains the energy preferableness in their permeability. It has been shown that the traditional methods of force field AMBER, CHARMM, OPLS in reference parametrization and also at their partial reparametrization give incorrect ratings of energy distribution of ions in the channel.
基于锂、钠、钾阳离子与蛋白质孔道选择性过滤器原子间能量相互作用的比较，给出了细菌钾通道K(CS)A离子选择性的一种解释。通过量子化学计算，发现了钾离子存在更深的势阱，这解释了其通透时的能量优势。结果表明，传统的力场AMBER、CHARMM、OPLS在参考参数化以及部分重新参数化时，对通道中离子能量分布的评级都是错误的。
