模拟能在多大程度上预测蛋白质折叠动力学和热力学?

Christopher D Snow, Eric J Sorin, Young Min Rhee, Vijay S Pande
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引用次数: 225

摘要

蛋白质折叠的模拟在五年内取得了长足的进步。值得注意的是,新的定量比较与实验小,快速折叠的蛋白质已经成为可能。作为验证仿真方法的唯一途径,这一成就标志着一个重大的进步。在这里,我们详细介绍了这些最近的成就,并询问模拟是否确实在几个领域进行了定量预测,包括蛋白质折叠动力学,热力学和基于物理的结构预测方法。最后,我们展望了模拟和实验之间这种比较的未来。
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How well can simulation predict protein folding kinetics and thermodynamics?

Simulation of protein folding has come a long way in five years. Notably, new quantitative comparisons with experiments for small, rapidly folding proteins have become possible. As the only way to validate simulation methodology, this achievement marks a significant advance. Here, we detail these recent achievements and ask whether simulations have indeed rendered quantitative predictions in several areas, including protein folding kinetics, thermodynamics, and physics-based methods for structure prediction. We conclude by looking to the future of such comparisons between simulations and experiments.

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