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Abstract - Learning Structure, Energy, and Dynamics: A Survey of Artificial Intelligence for Protein Dynamics
Protein dynamics underlie many biological functions, yet remain difficult to characterize due to the high computational cost of molecular dynamics simulations and the scarcity of dynamic structural data. This survey reviews recent advances in artificial intelligence for protein dynamics from three perspectives: learning from structural ensembles and trajectories, learning from physical energy signals, and learning to accelerate molecular simulations. We summarize representative methods for conformation ensemble generation, trajectory generation, Boltzmann generators, physics-aware adaptation, machine learning potentials, coarse-grained modeling, and collective variable discovery. We further discuss available datasets and key open challenges, such as scalability, thermodynamic consistency, kinetic fidelity, and integration with experimental constraints.
学习结构、能量与动态:人工智能在蛋白质动力学中的应用综述 /
Learning Structure, Energy, and Dynamics: A Survey of Artificial Intelligence for Protein Dynamics
1️⃣ 一句话总结
这篇综述总结了人工智能如何从三个主要途径——从蛋白质结构集合与轨迹中学习、从物理能量信号中学习、以及加速分子模拟——来攻克蛋白质动力学研究中计算成本高和数据稀缺的难题,并介绍了代表性方法、现有数据集以及当前的开放性挑战。