Generative Replica-Exchange: A Flow-based Framework for Accelerating Replica Exchange Simulations
生成性复制交换:一种基于流的框架,用于加速复制交换模拟
机构 * State Key Laboratory of Bioactive Molecules and Druggability Assessment, International Cooperative Laboratory of Traditional Chinese Medicine Modernization and Innovative Drug Discovery of Chinese Ministry of Education (MOE), School of Pharmacy, Jinan University(生物活性分子与药物性评估国家重点实验室,中国传统医药现代化与创新药物发现国际合作实验室,中国教育部(MOE)药学院,暨南大学) ; Department of Biochemistry and Molecular Pharmacology, NYU Grossman School of Medicine(生物化学与分子药理学系,纽约大学格罗斯曼医学院) ; Howard Hughes Medical Institute, NYU Grossman School of Medicine(霍华德·休斯医学研究所,纽约大学格罗斯曼医学院) ; Department of Theoretical Chemistry and Biology, KTH Royal Institute of Technology(理论化学与生物学系,皇家理工学院(KTH))
AI总结 本文提出GREX,通过深度生成模型整合到复制交换框架中,消除温度阶梯,提高分子模拟效率。