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Estimation of the ligand-binding free energy of checkpoint kinase 1 via non-equilibrium MD simulations

Nguyễn Thị, Ngô Thị Lan, Thien Y Vu, Phuong Thi Mai Duong, Nguyễn Thanh Tùng, Hường Thị Thu Phùng

2020Journal of Molecular Graphics and Modelling18 citationsDOI

Topics & Concepts

AffinitiesMolecular dynamicsChemistryCHEK1Ligand (biochemistry)Docking (animal)ThreonineKinaseBinding affinitiesBinding siteBiophysicsSerineComputational chemistryBiochemistryCell cycleCell cycle checkpointEnzymeBiologyCellReceptorMedicineNursingProtein Structure and DynamicsMicrotubule and mitosis dynamicsCancer therapeutics and mechanisms
Estimation of the ligand-binding free energy of checkpoint kinase 1 via non-equilibrium MD simulations | Litcius