Evans David A, Wales David J
University Chemical Laboratories, Lensfield Road, Cambridge CB2 1EW, United Kingdom.
J Chem Phys. 2004 Jul 8;121(2):1080-90. doi: 10.1063/1.1759317.
The discrete path sampling technique is used to calculate folding pathways of the 16-amino acid beta hairpin-forming sequence from residues 41-56 of the B1 domain of protein G. The folding time is obtained using master equation dynamics and kinetic Monte Carlo simulations, and the time evolution of different order parameters and occupation probabilities of groups of minima are calculated and used to characterize intermediates on the folding pathway.
离散路径采样技术用于计算来自蛋白G的B1结构域41-56位残基的16个氨基酸β发夹形成序列的折叠途径。使用主方程动力学和动力学蒙特卡罗模拟获得折叠时间，并计算不同序参量和最小基团占据概率的时间演化，用于表征折叠途径上的中间体。
