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1.
Advances in computational methods for ligand binding kinetics.
Trends Biochem Sci
; 48(5): 437-449, 2023 05.
Artículo
en Inglés
| MEDLINE | ID: mdl-36566088
2.
Characterization of the Bottlenecks and Pathways for Inhibitor Dissociation from [NiFe] Hydrogenase.
J Chem Inf Model
; 64(10): 4193-4203, 2024 May 27.
Artículo
en Inglés
| MEDLINE | ID: mdl-38728115
3.
Rational drug repurposing for cancer by inclusion of the unbiased molecular dynamics simulation in the structure-based virtual screening approach: Challenges and breakthroughs.
Semin Cancer Biol
; 68: 249-257, 2021 01.
Artículo
en Inglés
| MEDLINE | ID: mdl-32360530
4.
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
5.
Repurposing existing drugs for new AMPK activators as a strategy to extend lifespan: a computer-aided drug discovery study.
Biogerontology
; 19(2): 133-143, 2018 04.
Artículo
en Inglés
| MEDLINE | ID: mdl-29335817
6.
pH-dependence of the Plasmodium falciparum chloroquine resistance transporter is linked to the transport cycle.
Nat Commun
; 14(1): 4234, 2023 07 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-37454114
7.
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
; 96: 107616, 2022 Feb.
Artículo
en Inglés
| MEDLINE | ID: mdl-34883394
8.
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
9.
Unraveling the unbinding pathways of SARS-CoV-2 Papain-like proteinase known inhibitors by Supervised Molecular Dynamics simulation.
PLoS One
; 16(5): e0251910, 2021.
Artículo
en Inglés
| MEDLINE | ID: mdl-34010326
10.
Comparative analysis of the unbinding pathways of antiviral drug Indinavir from HIV and HTLV1 proteases by supervised molecular dynamics simulation.
PLoS One
; 16(9): e0257916, 2021.
Artículo
en Inglés
| MEDLINE | ID: mdl-34570822
11.
Performing an In Silico Repurposing of Existing Drugs by Combining Virtual Screening and Molecular Dynamics Simulation.
Methods Mol Biol
; 1903: 23-43, 2019.
Artículo
en Inglés
| MEDLINE | ID: mdl-30547434
12.
Prediction of new chromene-based inhibitors of tubulin using structure-based virtual screening and molecular dynamics simulation methods.
Comput Biol Chem
; 71: 89-97, 2017 Dec.
Artículo
en Inglés
| MEDLINE | ID: mdl-28992456
13.
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
14.
In silico prediction of new inhibitors for the nucleotide pool sanitizing enzyme, MTH1, using drug repurposing.
J Biomol Struct Dyn
; 36(10): 2628-2636, 2018 08.
Artículo
en Inglés
| MEDLINE | ID: mdl-28818011
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