Smondyrev Alexander M, Voth Gregory A
Department of Chemistry and Henry Eyring Center for Theoretical Chemistry, University of Utah, Salt Lake City, Utah 84112-0850, USA.
Biophys J. 2002 Mar;82(3):1460-8. doi: 10.1016/S0006-3495(02)75500-8.
The structural and dynamical properties of a hydrated proton near the surface of DMPC membrane were studied using a molecular dynamics simulation. The proton transport between water molecules was modeled using the second generation multistate empirical valence bond model. The proton diffusion was found to be inhibited at the membrane surface. The potential of mean force for the proton adsorption to the membrane surface and its release back into the bulk water was also determined, yielding a small barrier in each direction. An efficient algorithm for Ewald summation calculations for the multistate empirical valence bond model is also introduced.
利用分子动力学模拟研究了DMPC膜表面附近水合质子的结构和动力学性质。使用第二代多态经验价键模型对水分子间的质子传输进行了建模。发现质子在膜表面的扩散受到抑制。还确定了质子吸附到膜表面及其释放回 bulk 水的平均力势，在每个方向上都产生了一个小的势垒。还介绍了一种用于多态经验价键模型的Ewald求和计算的高效算法。
