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1.
A boosted unbiased molecular dynamics method for predicting ligands binding mechanisms: probing the binding pathway of dasatinib to Src-kinase.
Bioinformatics
; 36(18): 4714-4720, 2020 09 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-32525544
2.
Complete reconstruction of dasatinib unbinding pathway from c-Src kinase by supervised molecular dynamics simulation method; assessing efficiency and trustworthiness of the method.
J Biomol Struct Dyn
; 40(23): 12535-12545, 2022.
Artículo
en Inglés
| MEDLINE | ID: mdl-34472425
3.
In silico drug repurposing of FDA-approved drugs to predict new inhibitors for drug resistant T315I mutant and wild-type BCR-ABL1: A virtual screening and molecular dynamics study.
J Mol Graph Model
; 74: 234-240, 2017 06.
Artículo
en Inglés
| MEDLINE | ID: mdl-28458002
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