计算机辅助的金属蛋白设计与改造研究进展

金属蛋白是一类含有金属离子的蛋白的统称,具有特殊的催化活性,在生物体中发挥着重要作用,其结构与功能的关系已经得到了较为充分的研究。在此基础上,通过模拟已知金属蛋白的活性位点,利用计算机辅助设计的方法可以人工设计得到具有特定结构和功能的金属蛋白。本文综述了近期计算机辅助金属蛋白设计与改造领域的研究进展,概括了引入金属离子结合位点和改造蛋白活性的一般规律,总结了计算机辅助设计的优势以及目前存在的问题和挑战,并展望了此领域未来发展的方向和可能的突破点。     

A MOVING SCREW DISLOCATION IN A ONE-DIMENSIONAL HEXAGONAL QUASICRYSTAL

This paper extends a moving screw dislocation theory in a conventional crystal to a one-dimensional hexagonal quasicrystal in the framework of the Landau theory. By introducing two functions φ and ψ which satisfy wave equations, respectively, a general solution is suggested in terms of φ and ψ. The analytical expressions for displacement and stress fields induced by a moving screw dislocation as well as the energy are found. The results obtained here when imposing the condition that the phason fields is absent reduce to those for a moving screw dislocation in a crystal.