Detalhe da pesquisa
1.
Application of Free Energy Perturbation (FEP+) to Understanding Ligand Selectivity: A Case Study to Assess Selectivity Between Pairs of Phosphodiesterases (PDE's).
J Chem Inf Model
; 59(6): 2729-2740, 2019 06 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-31144815
2.
αIIbß3 variants defined by next-generation sequencing: predicting variants likely to cause Glanzmann thrombasthenia.
Proc Natl Acad Sci U S A
; 112(15): E1898-907, 2015 Apr 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-25827233
3.
Identification of a µ-δ opioid receptor heteromer-biased agonist with antinociceptive activity.
Proc Natl Acad Sci U S A
; 110(29): 12072-7, 2013 Jul 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-23818586
4.
RUC-4: a novel αIIbß3 antagonist for prehospital therapy of myocardial infarction.
Arterioscler Thromb Vasc Biol
; 34(10): 2321-9, 2014 Oct.
Artigo
em Inglês
| MEDLINE | ID: mdl-25147334
5.
Talin-driven inside-out activation mechanism of platelet αIIbß3 integrin probed by multimicrosecond, all-atom molecular dynamics simulations.
Proteins
; 82(12): 3231-3240, 2014 Dec.
Artigo
em Inglês
| MEDLINE | ID: mdl-24677266
6.
Bioactive conformations of two seminal delta opioid receptor penta-peptides inferred from free-energy profiles.
Biopolymers
; 101(1): 21-7, 2014 Jan.
Artigo
em Inglês
| MEDLINE | ID: mdl-23564013
7.
A novel class of ion displacement ligands as antagonists of the αIIbß3 receptor that limit conformational reorganization of the receptor.
Bioorg Med Chem Lett
; 24(4): 1148-53, 2014 Feb 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-24461295
8.
Probing the dimerization interface of Leishmania infantum trypanothione reductase with site-directed mutagenesis and short peptides.
Chembiochem
; 14(10): 1212-7, 2013 Jul 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-23744811
9.
Discovery of a novel selective kappa-opioid receptor agonist using crystal structure-based virtual screening.
J Chem Inf Model
; 53(3): 521-6, 2013 Mar 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-23461591
10.
Closed headpiece of integrin αIIbß3 and its complex with an αIIbß3-specific antagonist that does not induce opening.
Blood
; 116(23): 5050-9, 2010 Dec 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-20679525
11.
Ligand-induced modulation of the free-energy landscape of G protein-coupled receptors explored by adaptive biasing techniques.
PLoS Comput Biol
; 7(10): e1002193, 2011 Oct.
Artigo
em Inglês
| MEDLINE | ID: mdl-22022248
12.
Rationale for the opposite stereochemistry of the major monoadducts and interstrand crosslinks formed by mitomycin C and its decarbamoylated analogue at CpG steps in DNA and the effect of cytosine modification on reactivity.
Org Biomol Chem
; 10(8): 1543-52, 2012 Feb 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-22222915
13.
Structure-based virtual screening of small-molecule antagonists of platelet integrin αIIbß3 that do not prime the receptor to bind ligand.
J Comput Aided Mol Des
; 26(9): 1005-15, 2012 Sep.
Artigo
em Inglês
| MEDLINE | ID: mdl-22893377
14.
Synthesis, modeling and evaluation of 3'-(1-aryl-1H-tetrazol-5-ylamino)-substituted 3'-deoxythymidine derivatives as potent and selective human mitochondrial thymidine kinase inhibitors.
Org Biomol Chem
; 9(3): 892-901, 2011 Feb 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-21127790
15.
Protein-protein interactions at an enzyme-substrate interface: characterization of transient reaction intermediates throughout a full catalytic cycle of Escherichia coli thioredoxin reductase.
Proteins
; 78(1): 36-51, 2010 Jan.
Artigo
em Inglês
| MEDLINE | ID: mdl-19585660
16.
Intramolecular cation-pi interactions as the driving force to restrict the conformation of certain nucleosides.
J Org Chem
; 75(6): 1974-81, 2010 Mar 19.
Artigo
em Inglês
| MEDLINE | ID: mdl-20192191
17.
Human mitochondrial thymidine kinase is selectively inhibited by 3'-thiourea derivatives of beta-thymidine: identification of residues crucial for both inhibition and catalytic activity.
Mol Pharmacol
; 75(5): 1127-36, 2009 May.
Artigo
em Inglês
| MEDLINE | ID: mdl-19233899
18.
Structure, physiological role, and specific inhibitors of human thymidine kinase 2 (TK2): present and future.
Med Res Rev
; 28(5): 797-820, 2008 Sep.
Artigo
em Inglês
| MEDLINE | ID: mdl-18459168
19.
Identification of a Mycothiol-Dependent Nitroreductase from Mycobacterium tuberculosis.
ACS Infect Dis
; 4(5): 771-787, 2018 05 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-29465985
20.
Antitumor activity, X-ray crystal structure, and DNA binding properties of thiocoraline A, a natural bisintercalating thiodepsipeptide.
J Med Chem
; 50(14): 3322-33, 2007 Jul 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-17571868