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1.
A combination strategy of structure-based virtual screening, MM-GBSA, cross docking, molecular dynamics and metadynamics simulations used to investigate natural compounds as potent and specific inhibitors of tumor linked human carbonic anhydrase IX.
J Biomol Struct Dyn
; 41(12): 5465-5480, 2023.
Artículo
en Inglés
| MEDLINE | ID: mdl-35735269
2.
Identification of potent human carbonic anhydrase IX inhibitors: a combination of pharmacophore modeling, 3D-QSAR, virtual screening and molecular dynamics simulations.
J Biomol Struct Dyn
; 40(10): 4516-4531, 2022 07.
Artículo
en Inglés
| MEDLINE | ID: mdl-33317405
3.
A comparative study of different docking methodologies to assess the protein-ligand interaction for the E. coli MurB enzyme.
J Biomol Struct Dyn
; 40(21): 11229-11238, 2022.
Artículo
en Inglés
| MEDLINE | ID: mdl-34323658
4.
Structure-based virtual screening, free energy of binding and molecular dynamics simulations to propose novel inhibitors of Mtb-MurB oxidoreductase enzyme.
J Biomol Struct Dyn
; 39(2): 656-671, 2021 Feb.
Artículo
en Inglés
| MEDLINE | ID: mdl-31906796
5.
A comparative study of the binding modes of SLC-0111 and its analogues in the hCA II and hCA IX active sites using QM/MM, molecular docking, MM-GBSA and MD approaches.
Biophys Chem
; 265: 106439, 2020 10.
Artículo
en Inglés
| MEDLINE | ID: mdl-32738591
6.
Highly Multiplexed Fluorescence in Situ Hybridization for in Situ Genomics.
J Mol Diagn
; 21(3): 390-407, 2019 05.
Artículo
en Inglés
| MEDLINE | ID: mdl-30862547
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