TY - JOUR
T1 - Molecular docking and molecular dynamics simulation studies to identify potent AURKA inhibitors
T2 - assessing the performance of density functional theory, MM-GBSA and mass action kinetics calculations
AU - Chinnasamy, Sathishkumar
AU - Selvaraj, Gurudeeban
AU - Kaushik, Aman Chandra
AU - Kaliamurthi, Satyavani
AU - Chandrabose, Selvaraj
AU - Singh, Sanjeev Kumar
AU - Thirugnanasambandam, Ramanathan
AU - Gu, Keren
AU - Wei, Dong Qing
N1 - Funding Information:
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.
PY - 2020/9/21
Y1 - 2020/9/21
UR - http://www.scopus.com/inward/record.url?scp=85074346122&partnerID=8YFLogxK
U2 - 10.1080/07391102.2019.1674695
DO - 10.1080/07391102.2019.1674695
M3 - Letter
C2 - 31583965
AN - SCOPUS:85074346122
SN - 0739-1102
VL - 38
SP - 4325
EP - 4335
JO - Journal of Biomolecular Structure and Dynamics
JF - Journal of Biomolecular Structure and Dynamics
IS - 14
ER -