Reconstruction of the binding pathway of an anti-HIV drug, Indinavir, in complex with the HTLV-1 protease using unaggregated unbiased molecular dynamics simulation.
Comput. Biol. Chem., 2022
A boosted unbiased molecular dynamics method for predicting ligands binding mechanisms: probing the binding pathway of dasatinib to Src-kinase.
Bioinform., 2020
Prediction of new chromene-based inhibitors of tubulin using structure-based virtual screening and molecular dynamics simulation methods.
Comput. Biol. Chem., 2017