基于自动微分的周期非平衡机械化学系统最优控制
Optimal Control of Periodic Nonequilibrium Mechanochemical Systems via Automatic Differentiation
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中文总结 AI 辅助
本研究通过自动微分Fokker-Planck模拟，为周期分子机器设计非平衡控制策略，明确了减少机械热与化学热的控制协议，揭示了非平衡系统高效驱动的设计原理。
中文摘要 AI 辅助
生物分子机器是介观系统，它们会反复、周期性地运作以完成重要的细胞任务，同时应对强烈的涨落并处于过阻尼状态。最优控制理论是一种可用于理解这些机器高效运作设计原理的工具，但多数经典介观系统最优控制研究聚焦于非周期性重复的控制问题。本研究中，我们对Fokker-Planck模拟进行自动微分，为具有和不具有机器化学状态显式变化的简单周期分子机器模型设计高效的非平衡控制策略。所设计的协议与理论分析为理解这些非平衡系统高效驱动的设计原理提供了洞见：设计的控制协议应通过以恒定速度旋转整个角概率分布且不改变其形状来减少机械热，还应通过减少大热量化学跃迁的比例来减少化学热。
英文摘要
Biological molecular machines are mesoscopic systems that act repeatedly and periodically to perform important cellular tasks while contending with strong fluctuations and operating in an overdamped regime. Optimal control theory is a tool that can be used to understand the design principles behind efficient operation of these machines; however, most studies on optimal control of classical mesoscopic systems have focused on control problems that do not repeat periodically. Here, we automatically differentiate Fokker-Planck simulations to design efficient nonequilibrium control strategies for simple models of periodic molecular machines with and without explicit changes in the machine's chemical state. The designed protocols and theoretical analysis provide insight into the design principles governing efficient driving in these nonequilibrium systems. Designed control protocols should seek to reduce mechanical heat by rotating the entire angular probability distribution at a constant speed without changing its shape, and should reduce chemical heat by reducing the proportion of chemical transitions with large heat.
发表机构
- Simon Fraser University（西蒙菲莎大学）
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