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1.
Multiscale Simulations of Clavulanate Inhibition Identify the Reactive Complex in Class A ß-Lactamases and Predict the Efficiency of Inhibition.
Biochemistry
; 57(26): 3560-3563, 2018 07 03.
Artículo
en Inglés
| MEDLINE | ID: mdl-29812917
2.
Performance of the MM/GBSA scoring using a binding site hydrogen bond network-based frame selection: the protein kinase case.
Phys Chem Chem Phys
; 16(27): 14047-58, 2014 Jul 21.
Artículo
en Inglés
| MEDLINE | ID: mdl-24901037
3.
The pH sensor of the plant K+-uptake channel KAT1 is built from a sensory cloud rather than from single key amino acids.
Biochem J
; 442(1): 57-63, 2012 Feb 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-22070190
4.
A novel class of selective acetylcholinesterase inhibitors: synthesis and evaluation of (E)-2-(benzo[d]thiazol-2-yl)-3-heteroarylacrylonitriles.
Molecules
; 17(10): 12072-85, 2012 Oct 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-23085657
5.
Investigation of the differences in activity between hydroxycycloalkyl N1 substituted pyrazole derivatives as inhibitors of B-Raf kinase by using docking, molecular dynamics, QM/MM, and fragment-based de novo design: study of binding mode of diastereomer compounds.
J Chem Inf Model
; 51(11): 2920-31, 2011 Nov 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-22011048
6.
Docking and quantitative structure-activity relationship studies for 3-fluoro-4-(pyrrolo[2,1-f][1,2,4]triazin-4-yloxy)aniline, 3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)aniline, and 4-(4-amino-2-fluorophenoxy)-2-pyridinylamine derivatives as c-Met kinase inhibitors.
J Comput Aided Mol Des
; 25(4): 349-69, 2011 Apr.
Artículo
en Inglés
| MEDLINE | ID: mdl-21487786
7.
Computational study on the interaction of N1 substituted pyrazole derivatives with B-raf kinase: an unusual water wire hydrogen-bond network and novel interactions at the entrance of the active site.
J Chem Inf Model
; 50(6): 1101-12, 2010 Jun 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-20524689
8.
Mechanistic insights into the phosphoryl transfer reaction in cyclin-dependent kinase 2: A QM/MM study.
PLoS One
; 14(9): e0215793, 2019.
Artículo
en Inglés
| MEDLINE | ID: mdl-31483779
9.
Experimental and Theoretical Approaches in the Study of Phenanthroline-Tetrahydroquinolines for Alzheimer's Disease.
ChemistryOpen
; 8(5): 627-636, 2019 May.
Artículo
en Inglés
| MEDLINE | ID: mdl-31139552
10.
Combined molecular modelling and 3D-QSAR study for understanding the inhibition of NQO1 by heterocyclic quinone derivatives.
Chem Biol Drug Des
; 91(1): 29-38, 2018 01.
Artículo
en Inglés
| MEDLINE | ID: mdl-28643389
11.
Design, facile synthesis, and evaluation of novel spiro- and pyrazolo[1,5-c]quinazolines as cholinesterase inhibitors: Molecular docking and MM/GBSA studies.
Comput Biol Chem
; 74: 218-229, 2018 Jun.
Artículo
en Inglés
| MEDLINE | ID: mdl-29655025
12.
Theoretical study on CDK2 inhibitors using a global softness obtained from the density of states.
J Phys Chem B
; 111(12): 3293-7, 2007 Mar 29.
Artículo
en Inglés
| MEDLINE | ID: mdl-17388447
13.
Structural and Affinity Determinants in the Interaction between Alcohol Acyltransferase from F. x ananassa and Several Alcohol Substrates: A Computational Study.
PLoS One
; 11(4): e0153057, 2016.
Artículo
en Inglés
| MEDLINE | ID: mdl-27078149
14.
Ultrasound-assisted phase-transfer catalysis method in an aqueous medium to promote the Knoevenagel reaction: advantages over the conventional and microwave-assisted solvent-free/catalyst-free method.
Ultrason Sonochem
; 21(5): 1666-74, 2014 Sep.
Artículo
en Inglés
| MEDLINE | ID: mdl-24650611
15.
Association of nicotinic acid with a poly(amidoamine) dendrimer studied by molecular dynamics simulations.
J Mol Graph Model
; 39: 71-8, 2013 Feb.
Artículo
en Inglés
| MEDLINE | ID: mdl-23220284
16.
Molecular dynamics of protein kinase-inhibitor complexes: a valid structural information.
Curr Pharm Des
; 18(20): 2946-63, 2012.
Artículo
en Inglés
| MEDLINE | ID: mdl-22571663
17.
Synthesis, in silico, in vitro, and in vivo investigation of 5-[¹¹C]methoxy-substituted sunitinib, a tyrosine kinase inhibitor of VEGFR-2.
Eur J Med Chem
; 58: 272-80, 2012 Dec.
Artículo
en Inglés
| MEDLINE | ID: mdl-23131541
18.
Study of differences in the VEGFR2 inhibitory activities between semaxanib and SU5205 using 3D-QSAR, docking, and molecular dynamics simulations.
J Mol Graph Model
; 32: 39-48, 2012 Feb.
Artículo
en Inglés
| MEDLINE | ID: mdl-22070999
19.
Insights into the structural basis of N2 and O6 substituted guanine derivatives as cyclin-dependent kinase 2 (CDK2) inhibitors: prediction of the binding modes and potency of the inhibitors by docking and ONIOM calculations.
J Chem Inf Model
; 49(4): 886-99, 2009 Apr.
Artículo
en Inglés
| MEDLINE | ID: mdl-19323453
20.
A computational study of the protein-ligand interactions in CDK2 inhibitors: using quantum mechanics/molecular mechanics interaction energy as a predictor of the biological activity.
Biophys J
; 92(2): 430-9, 2007 Jan 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-17085505
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