Protein kinases are enzymes with partially overlapping specificities, many of which are important clinical targets. In this article, we give some background on protein kinases and discuss in more depth four such enzymes that have been studied in our labs using computer simulations. The combination of molecular dynamics simulations and enzyme or cell growth experiments was instrumental to explain why certain mutations lead (or do not lead) to resistance to targeted therapy aimed at these proteins. Stochastic network simulations were used to study protein‐protein interactions and suggest points for intervention against tumour growth.

中文翻译：

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作为癌症分子靶标的蛋白激酶的模拟研究

蛋白激酶是具有部分重叠特异性的酶，其中许多是重要的临床靶标。在本文中，我们提供了蛋白激酶的一些背景知识，并更深入地讨论了在实验室中使用计算机模拟研究过的四种此类酶。分子动力学模拟与酶或细胞生长实验的结合有助于解释为什么某些突变导致（或不导致）对针对这些蛋白质的靶向治疗产生抗性。随机网络模拟用于研究蛋白质之间的相互作用，并提出了针对肿瘤生长的干预措施。