Świderek K, Tuñón I, Moliner V, Bertran J
Departament de Química Física, Universitat de València, 46100 Burjasot, Spain; Institute of Applied Radiation Chemistry, Lodz University of Technology, 90-924 Lodz, Poland.
Departament de Química Física, Universitat de València, 46100 Burjasot, Spain.
Arch Biochem Biophys. 2015 Sep 15;582:68-79. doi: 10.1016/j.abb.2015.03.013. Epub 2015 Mar 19.
In this contribution, recent developments in the design of biocatalysts are reviewed with particular emphasis in the de novo strategy. Studies based on three different reactions, Kemp elimination, Diels-Alder and Retro-Aldolase, are used to illustrate different success achieved during the last years. Finally, a section is devoted to the particular case of designed metalloenzymes. As a general conclusion, the interplay between new and more sophisticated engineering protocols and computational methods, based on molecular dynamics simulations with Quantum Mechanics/Molecular Mechanics potentials and fully flexible models, seems to constitute the bed rock for present and future successful design strategies.
在本论文中，我们回顾了生物催化剂设计的最新进展，特别强调了从头设计策略。基于三种不同反应（肯普消除反应、狄尔斯-阿尔德反应和逆醛缩酶反应）的研究用于阐述过去几年中取得的不同成功案例。最后，有一部分专门讨论了设计金属酶的特殊情况。总的来说，基于具有量子力学/分子力学势的分子动力学模拟和完全灵活模型的新型且更复杂的工程方案与计算方法之间的相互作用，似乎构成了当前和未来成功设计策略的基石。
