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Dengjie Yan1, Yue Ma1, Xiang Chen1
1Key Laboratory of Drug-Targeting and Drug Delivery System of the Education Ministry and Sichuan Province, Sichuan Engineering Laboratory for Plant-Sourced Drug and Sichuan Research Center for Drug Precision Industrial Technology, West China School of Pharmacy, Sichuan University, Chengdu 610041, China. qwang@scu.edu.cn.
分子动力学 (MD) 模拟通过帮助目标建模,绑定预测,虚拟选和优化来加速早期药物发现. 未来的改进重点是力场,采样和人工智能集成,以提高准确性和速度.
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