Molecular docking and molecular dynamics simulation studies to identify potent AURKA inhibitors: assessing the performance of density functional theory, MM-GBSA and mass action kinetics calculations

The authors duly acknowledge the financial support of the Ministry of Science and Technology of China (Grant No.: 2016YFA0501703), Henan Natural Science (Grant No.: 162300410060), grants from the State Key Lab on Microbial Metabolism, and joint research funds for Medical and Engineering and Scientific Research at Shanghai Jiao Tong University (YG2017ZD14) to DQ.W.; Henan Postdoctoral Science Foundation (Grant No.: 001802029 and 001803035) to S.K. and G.S; and China Postdoctoral Science Foundation (Grant No.: 2018M632766) to G.S.; The simulations in this work were supported by the Center for High Performance Computing, Shanghai Jiao Tong University, China.