COMPUTATIONAL SIMULATION AND ANALYSIS OF DYNAMIC ASSOCIATION BETWEEN PLASTOCYANIN AND CYTOCHROME F. CONSEQUENCES FOR THE ELECTRON-TRANSFER REACTION
COMPUTATIONAL SIMULATION AND ANALYSIS OF DYNAMIC ASSOCIATION BETWEEN PLASTOCYANIN AND CYTOCHROME F. CONSEQUENCES FOR THE ELECTRON-TRANSFER REACTION
复制标题
质体蓝蛋白和细胞色素 F 之间的动态关联的计算模拟和分析。电子转移反应的后果
DOI：
--
复制
发表时间：
1997
期刊：
影响因子：
--
通讯作者：
N. Kostić
中科院分区：
文献类型：
--
作者：
G. Ullmann;†. A. E. Knapp;N. Kostić
本工作从理论上分析了光合作用电子传递链中的生理伙伴蓝铜蛋白胞质蓝蛋白和血红素蛋白细胞色素f之间相互作用的四个阶段。在第一阶段，在隐式考虑水合作用和体系从300~0K逐渐冷却的情况下，生成了32个 -000轨迹，该轨迹导致了能量的局部最小值，即在对接中。根据结构相似性，将能量相对较低的分子构型分为六个家族。在第二阶段，对能量最低的六种构型(每个家族一种)进行了彻底的分子动力学模拟，模拟时间为260ps。蛋白质的广泛水合作用被明确地处理。整个胞质蓝蛋白分子和细胞色素f分子的相关部分被赋予构象自由。在第三阶段，以下三项贡献...
This work is a theoretical analysis in four stages of association between the blue copper protein plastocyanin and the heme protein cytochrome f, which are physiological partners in the photosynthetic electron-transfer chain. In the first stage, 32 000 trajectories of approach by plastocyanin to cytochrome f were generated with implicit consideration of hydration and with gradual cooling of the system from 300 to 0 K. Approximately 2000 trajectories resulted in local minima of energy, i.e., in docking. The molecular configurations having relatively low energies were grouped, by structural similarity, into six families. In the second stage, six configurations having the lowest energies, one from each family, were subjected to thorough molecular dynamics simulation, for 260 ps. Extensive hydration of the proteins was treated explicitly. The whole plastocyanin molecule and the relevant parts of the cytochrome f molecule were given conformational freedom. In the third stage, the following three contributions ...