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1.
Temperature Accelerated Sliced Sampling to Probe Ligand Dissociation from Protein.
J Chem Inf Model
; 63(16): 5182-5191, 2023 08 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-37540828
2.
Insight into microtubule destabilization mechanism of 3,4,5-trimethoxyphenyl indanone derivatives using molecular dynamics simulation and conformational modes analysis.
J Comput Aided Mol Des
; 32(4): 559-572, 2018 04.
Artículo
en Inglés
| MEDLINE | ID: mdl-29516382
3.
Syntheses of conformationally restricted benzopyran based triarylethylenes as growth inhibitors of carcinoma cells.
Bioorg Med Chem Lett
; 27(22): 5040-5045, 2017 11 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-29054359
4.
Molecular dynamics simulation and free energy landscape methods in probing L215H, L217R and L225M ßI-tubulin mutations causing paclitaxel resistance in cancer cells.
Biochem Biophys Res Commun
; 476(4): 273-279, 2016 08 05.
Artículo
en Inglés
| MEDLINE | ID: mdl-27233604
5.
Coupling of conformational dynamics and inhibitor binding in the phosphodiesterase-5 family.
Protein Sci
; 32(8): e4720, 2023 08.
Artículo
en Inglés
| MEDLINE | ID: mdl-37407431
6.
Cadmium-induced conformational changes in type 2 metallothionein of medicinal plant Coptis japonica: insights from molecular dynamics studies of apo, partially and fully metalated forms.
J Biomol Struct Dyn
; 37(6): 1520-1533, 2019 Apr.
Artículo
en Inglés
| MEDLINE | ID: mdl-29624115
7.
A novel molecular scaffold resensitizes multidrug-resistant S. aureus to fluoroquinolones.
Chem Commun (Camb)
; 55(59): 8599-8602, 2019 Jul 18.
Artículo
en Inglés
| MEDLINE | ID: mdl-31276129
8.
Molecular insight into multiple RpoB clinical mutants of Mycobacterium tuberculosis: An attempt to probe structural variations in rifampicin binding site underlying drug resistance.
Int J Biol Macromol
; 120(Pt B): 2200-2214, 2018 Dec.
Artículo
en Inglés
| MEDLINE | ID: mdl-29981823
9.
Antibiotics potentiating potential of catharanthine against superbug Pseudomonas aeruginosa.
J Biomol Struct Dyn
; 36(16): 4270-4284, 2018 Dec.
Artículo
en Inglés
| MEDLINE | ID: mdl-29210342
10.
Molecular investigation of active binding site of isoniazid (INH) and insight into resistance mechanism of S315T-MtKatG in Mycobacterium tuberculosis.
Tuberculosis (Edinb)
; 105: 18-27, 2017 07.
Artículo
en Inglés
| MEDLINE | ID: mdl-28610784
11.
Molecular docking based virtual screening of natural compounds as potential BACE1 inhibitors: 3D QSAR pharmacophore mapping and molecular dynamics analysis.
J Biomol Struct Dyn
; 34(2): 239-49, 2016.
Artículo
en Inglés
| MEDLINE | ID: mdl-25707809
12.
Structural investigations into the binding mode of novel neolignans Cmp10 and Cmp19 microtubule stabilizers by in silico molecular docking, molecular dynamics, and binding free energy calculations.
J Biomol Struct Dyn
; 34(6): 1232-40, 2016 Jun.
Artículo
en Inglés
| MEDLINE | ID: mdl-26212016
13.
Molecular insight into amyloid oligomer destabilizing mechanism of flavonoid derivative 2-(4' benzyloxyphenyl)-3-hydroxy-chromen-4-one through docking and molecular dynamics simulations.
J Biomol Struct Dyn
; 34(6): 1252-63, 2016 Jun.
Artículo
en Inglés
| MEDLINE | ID: mdl-26208790
14.
Synergy Potential of Indole Alkaloids and Its Derivative against Drug-resistant Escherichia coli.
Chem Biol Drug Des
; 86(6): 1471-81, 2015 Dec.
Artículo
en Inglés
| MEDLINE | ID: mdl-26132412
15.
Corrigendum to "Molecular insight into multiple RpoB clinical mutants of Mycobacterium tuberculosis: An attempt to probe structural variations in rifampicin binding site underlying drug resistance" [Int. J. Biol. Macromol. 120 (2018) 2200-2214].
Int J Biol Macromol
; 134: 1220, 2019 08 01.
Artículo
en Inglés
| MEDLINE | ID: mdl-31076185
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