自由能微扰理论及其应用研究进展

邹 慧莹, 柳 高川, 琚 寅, 郭 阳涛, 于 涛*
江汉大学光电材料与技术学院

摘要


自由能微扰（Free Energy Perturbation，FEP）理论是微扰理论重要分支，通过引入微小扰动参数逐步改变系
统哈密顿量，从而计算不同系统状态之间自由能差，从理论上提高自由能计算精确度。该方法适合从已知系统出发，
经过一系列结构状态之间转变的复杂体系，通过FEP方法精确计算分子在不同状态之间的自由能差异，其结论对揭
示分子结构转变行为及其相互作用至关重要。本研究聚焦于自由能微扰理论基础原理及其理论演化过程，重点分析
近年来FEP理论在药物设计和分子动力学模拟中的实际应用，以促进理论领域深入探索与计算技术进步。

关键词


自由能微扰理论；分子动力学模拟；药物设计

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DOI: http://dx.doi.org/10.12361/2661-3506-06-10-138861

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