论文标题
明确的运动模型以了解蛋白质侧链动力学
Explicit models of motions to understand protein side-chain dynamics
论文作者
论文摘要
核磁弛豫广泛用于探测蛋白质动力学。几十年来，蛋白质中大多数放松的分析已成功地依赖于无模型方法，即对运动的放弃机械描述。无模型的相关函数无法描述蛋白质侧技术中的大碳-13松弛数据集。在这里，我们使用分子动力学模拟来设计运动的明确模型，并求解Fokker-Planck扩散方程。这些运动模型可以更好地与放松数据，机械洞察力以及与配置熵的直接联系。
Nuclear magnetic relaxation is widely used to probe protein dynamics. For decades, most analyses of relaxation in proteins have relied successfully on the model-free approach, forgoing mechanistic descriptions of motions. Model-free types of correlation functions cannot describe a large carbon-13 relaxation dataset in protein sidechains. Here, we use molecular dynamics simulations to design explicit models of motion and solve Fokker-Planck diffusion equations. These models of motion provide better agreement with relaxation data, mechanistic insight and a direct link to configuration entropy.
