1j1b
In silico design novel (5-imidazol-2-yl-4-phenylpyrimidin-2-yl)[2-(2-pyridylamino)ethyl]amine derivatives as inhibitors for glycogen synthase kinase 3 based on 3D-QSAR, molecular docking and molecular dynamics simulation 2
6LU7
Synthetic flavonoids as potential antiviral agents against SARS-CoV-2 main protease 1
6LU7
Identification of chymotrypsin-like protease inhibitors of SARS-CoV-2 via integrated computational approach 1
6ACC
Changes in the conformational flexibility of the spike hinge region (residues 527–529) upon heparin binding and the effect of heparin on the motion of the spike RBD and the accessibility of the receptor-binding motif (RBm).
PDB ID – not available
Exploring the dynamic mechanism of allosteric drug SHP099 inhibiting SHP2E69K 1
PDB ID – not available
Structural insights into the activation of blood coagulation factor XI zymogen by thrombin: A computational molecular dynamics study 1

Protein conformational flexibility modulates kinetics and thermodynamics of drug binding 6
2KGS
Molecular docking and dynamics simulations studies of OmpATb identifies four potential novel natural product-derived anti-Mycobacterium tuberculosis compounds 1
3AMY
Pharmacophore development, drug-likeness analysis, molecular docking, and molecular dynamics simulations for identification of new CK2 inhibitors 1
1JFF
Molecular Docking and Dynamics Simulation of Protein β-Tubulin and Antifungal Cyclic Lipopeptides 1