机译:Free energy perturbation-based large-scale virtual screening for effective drug discovery against COVID-19
School of Pharmaceutical Sciences, Sun Yat-Sen University, Guangzhou, P. R. China;
State Key Laboratory of High Performance Computing, Changsha, P. R. China;
National Supercomputer Center in Tianjin, Tianjin, P. R. ChinaSchool of Medicine and Pharmacy, Ocean University of China, Qingdao, P. R. China, Marine Biomedical Research Institute of Qingdao, Qingdao, P. R. ChinaMolecular Modeling and Biopharmaceutical Center, College of Pharmacy, University of Kentucky, Lexington, KY, USA, Department of Pharmaceutical Sciences, College of Pharmacy, University of Kentucky, Lexington, KY, USASchool of Pharmaceutical Sciences, Sun Yat-Sen University, Guangzhou, P. R. China, School of Pharmaceutical Sciences, Hainan University, Haikou, P. R. China;
Supercomputing; SARS-CoV-2; free energy perturbation; absolute binding free energy; virtual screening;