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

Sathishkumar Chinnasamy, Gurudeeban Selvaraj, Aman Chandra Kaushik, Satyavani Kaliamurthi, Selvaraj Chandrabose, Sanjeev Kumar Singh, Ramanathan Thirugnanasambandam, Keren Gu, Dong Qing Wei

Research output: Contribution to journalLetterpeer-review

15 Scopus citations
Original languageEnglish
Pages (from-to)4325-4335
Number of pages11
JournalJournal of Biomolecular Structure and Dynamics
Volume38
Issue number14
DOIs
StatePublished - 21 Sep 2020
Externally publishedYes

ASJC Scopus subject areas

  • Structural Biology
  • Molecular Biology

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