Molecular dynamics simulations
Molecular dynamics simulations
复制标题
DOI：
10.1016/s0959-440x(02)00308-1
复制
发表时间：
2002-04-01
影响因子：
6.8
通讯作者：
van Gunsteren, WF
中科院分区：
文献类型：
--
作者：
Hansson, T;Oostenbrink, C;van Gunsteren, WF
分子动力学模拟已经成为研究生物分子的标准工具。使用更真实的边界条件和由于更长的采样时间而获得更好的采样来执行对越来越大的系统的仿真。最近，对跨膜通道这样复杂的系统进行逼真的模拟已经成为可能。模拟有助于我们理解生化过程，并为结构数据提供动态维度；例如，已对无害的普恩蛋白转化为致病因子进行了建模。
Molecular dynamics simulations have become a standard tool for the investigation of biomolecules. Simulations are performed of ever bigger systems using more realistic boundary conditions and better sampling due to longer sampling times. Recently, realistic simulations of systems as complex as transmembrane channels have become feasible. Simulations aid our understanding of biochemical processes and give a dynamic dimension to structural data; for example, the transformation of harmless prion protein into the disease-causing agent has been modeled.