Hybrid computational methods combining experimental information with molecular dynamics
Hybrid computational methods combining experimental information with molecular dynamics
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DOI：
10.1016/j.sbi.2023.102609
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发表时间：
2023-05-22
影响因子：
6.8
通讯作者：
Perez，Alberto
中科院分区：
文献类型：
--
作者：
Mondal，Arup;Lenz，Stefan;Perez，Alberto
结构生物学的一个目标是通过识别它们的亚稳态、作用机制、导致构象变化的途径以及这些状态之间的热力学和动力学关系来理解大分子如何发挥它们的生物学作用。集成建模为传统结构确定方法无法提供帮助的系统带来了结构见解。我们专注于综合建模结合实验数据与分子动力学模拟的协同作用和挑战。
A goal of structural biology is to understand how macromolecules carry out their biological roles by identifying their metastable states, mechanisms of action, pathways leading to conformational changes, and the thermodynamic and kinetic relationships between those states. Integrative modeling brings structural insights into systems where traditional structure determination approaches cannot help. We focus on the synergies and challenges of integrative modeling combining experimental data with molecular dynamics simulations.