Protein design: from computer models to artificial intelligence,Wiley Interdisciplinary Reviews: Computational Molecular Science

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Protein design: from computer models to artificial intelligence
Wiley Interdisciplinary Reviews: Computational Molecular Science ( IF 16.8 ) Pub Date : 2017-05-24 , DOI: 10.1002/wcms.1318
Antonella Paladino ₁ , Filippo Marchetti ₁ , Silvia Rinaldi ₁ , Giorgio Colombo ₁

Affiliation

The rational design of novel biomolecules with desired functional properties is one of the most fascinating challenges in science, with implications at the fundamental and practical levels. From the fundamental point of view, the design of proteins able to support nonnatural reactivities represents the decisive test on our understanding of the molecular mechanisms through which biomolecules operate. From the practical point of view, new designs may open the way to applications in a wide variety of fields, ranging from health to life science, and from catalysis to material sciences. During the past decades, we have witnessed an amazing transition in the application of computational methods to protein and enzyme design, from simple fold prediction to ab initio structural design. Herein, we review key areas and fundamental aspects of research in the design of protein structures, interactions, and reactivities. We also provide our perspective on the exciting range of developments that are made possible by the integration of innovations in hardware, software, and theory, while keeping an eye on the applications, challenges, and opportunities that can open up in many different domains of science. WIREs Comput Mol Sci 2017, 7:e1318. doi: 10.1002/wcms.1318

中文翻译：

蛋白质设计：从计算机模型到人工智能

具有所需功能特性的新型生物分子的合理设计是科学领域中最引人入胜的挑战之一，在基础和实践层面都有影响。从基本的观点来看，能够支持非天然反应性的蛋白质的设计代表了对我们对生物分子运作的分子机制的理解的决定性检验。从实践的角度来看，新设计可能会为从健康到生命科学，从催化到材料科学的广泛领域的应用开辟道路。在过去的几十年中，我们目睹了将计算方法应用于蛋白质和酶设计的惊人转变，从简单的折叠预测到从头算结构设计。本文中，我们回顾了蛋白质结构，相互作用和反应性设计的关键领域和研究的基本方面。我们还将就硬件，软件和理论上的创新整合所带来的令人兴奋的一系列发展提供我们的观点，同时关注可以在许多不同科学领域中打开的应用，挑战和机遇。。电线Comput Mol Sci 2017，7：e1318。doi：10.1002 / wcms.1318

更新日期：2017-05-24

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