Department of Chemistry, Umeå University, Umeå, Sweden.
Curr Opin Pharmacol. 2010 Dec;10(6):709-14. doi: 10.1016/j.coph.2010.09.012. Epub 2010 Oct 14.
Protein folding and function are inherently linked sharing a joined funneled energy landscape. In this theoretical framework, the integration of simulations, structural information, and sequence data has led to quantitatively explore, understand, and predict biomolecular binding and recognition, key processes in pharmacology, as a natural extension of the selective self-binding found in protein folding. Computer simulations based on these principles have made valuable contributions to understanding protein and RNA folding, protein-protein interactions, and protein-metabolite/RNA-metabolite interactions.
蛋白质折叠和功能是内在关联的，它们共享一个连接的、漏斗形的能量景观。在这个理论框架中，模拟、结构信息和序列数据的整合，已经使得定量探索、理解和预测生物分子的结合和识别成为可能，这些是药理学中的关键过程，是蛋白质折叠中发现的选择性自结合的自然延伸。基于这些原理的计算机模拟已经为理解蛋白质和 RNA 折叠、蛋白质-蛋白质相互作用以及蛋白质-代谢物/RNA-代谢物相互作用做出了有价值的贡献。
