PubRank

Darío A Estrin

Author PubWeight™ 43.92‹?›

Top papers

Rank Title Journal Year PubWeight™‹?›
1 The catalytic mechanism of peptidylglycine alpha-hydroxylating monooxygenase investigated by computer simulation. J Am Chem Soc 2006 1.49
2 Multiple-steering QM-MM calculation of the free energy profile in chorismate mutase. J Am Chem Soc 2005 1.13
3 Ligand-induced dynamical regulation of NO conversion in Mycobacterium tuberculosis truncated hemoglobin-N. Proteins 2006 1.06
4 Discrimination of nitroxyl and nitric oxide by water-soluble Mn(III) porphyrins. J Am Chem Soc 2005 1.05
5 Heme protein oxygen affinity regulation exerted by proximal effects. J Am Chem Soc 2006 1.03
6 Aromatic-aromatic interactions in proteins: beyond the dimer. J Chem Inf Model 2011 1.01
7 Theoretical study of the truncated hemoglobin HbN: exploring the molecular basis of the NO detoxification mechanism. J Am Chem Soc 2005 0.99
8 Modeling heme proteins using atomistic simulations. Phys Chem Chem Phys 2006 0.97
9 Exploring the molecular basis of heme coordination in human neuroglobin. Proteins 2008 0.95
10 Fast nitroxyl trapping by ferric porphyrins. J Am Chem Soc 2003 0.91
11 Dynamical regulation of ligand migration by a gate-opening molecular switch in truncated hemoglobin-N from Mycobacterium tuberculosis. J Am Chem Soc 2007 0.90
12 Physiological concentrations of melatonin inhibit the nitridergic pathway in the Syrian hamster retina. J Pineal Res 2002 0.89
13 Mechanism of product release in NO detoxification from Mycobacterium tuberculosis truncated hemoglobin N. J Am Chem Soc 2008 0.88
14 Carbohydrate-binding proteins: Dissecting ligand structures through solvent environment occupancy. J Phys Chem B 2009 0.87
15 Molecular basis of intramolecular electron transfer in proteins during radical-mediated oxidations: computer simulation studies in model tyrosine-cysteine peptides in solution. Arch Biochem Biophys 2012 0.87
16 Modulation of the NO trans effect in heme proteins: implications for the activation of soluble guanylate cyclase. J Biol Inorg Chem 2003 0.86
17 Role of heme distortion on oxygen affinity in heme proteins: the protoglobin case. J Phys Chem B 2010 0.86
18 Exploring the molecular basis of human manganese superoxide dismutase inactivation mediated by tyrosine 34 nitration. Arch Biochem Biophys 2010 0.85
19 Characterization of the galectin-1 carbohydrate recognition domain in terms of solvent occupancy. J Phys Chem B 2007 0.85
20 The extraordinary catalytic ability of peroxiredoxins: a combined experimental and QM/MM study on the fast thiol oxidation step. Chem Commun (Camb) 2014 0.85
21 Ab initio study of NMR 15N chemical shift differences induced by Ca2+ binding to EF-hand proteins. Biochemistry 2004 0.84
22 The hemoglobins of the sub-Antarctic fish Cottoperca gobio, a phyletically basal species--oxygen-binding equilibria, kinetics and molecular dynamics. FEBS J 2009 0.84
23 Ligand migration in the apolar tunnel of Cerebratulus lacteus mini-hemoglobin. J Biol Chem 2010 0.84
24 Oxygen affinity controlled by dynamical distal conformations: the soybean leghemoglobin and the Paramecium caudatum hemoglobin cases. Proteins 2007 0.83
25 Structural determinants of ligand migration in Mycobacterium tuberculosis truncated hemoglobin O. Proteins 2008 0.83
26 Theoretical insight into the hydroxylamine oxidoreductase mechanism. J Inorg Biochem 2008 0.83
27 Inhibitory effect of quercetin on matrix metalloproteinase 9 activity molecular mechanism and structure-activity relationship of the flavonoid-enzyme interaction. Eur J Pharmacol 2010 0.82
28 An integrated computational analysis of the structure, dynamics, and ligand binding interactions of the human galectin network. J Chem Inf Model 2011 0.82
29 DFT study on the reactivity of iron porphyrins tuned by ring substitution. J Inorg Biochem 2007 0.82
30 NMR and molecular dynamics studies of the interaction of melatonin with calmodulin. Protein Sci 2004 0.81
31 Transnitrosation of nitrosothiols: characterization of an elusive intermediate. J Am Chem Soc 2005 0.81
32 Protein dynamics and ligand migration interplay as studied by computer simulation. Biochim Biophys Acta 2010 0.81
33 Mechanism of cysteine oxidation by peroxynitrite: An integrated experimental and theoretical study. Arch Biochem Biophys 2013 0.81
34 Hydrophobic effect drives oxygen uptake in myoglobin via histidine E7. J Biol Chem 2013 0.81
35 Fluoride as a probe for H-bonding interactions in the active site of heme proteins: the case of Thermobifida fusca hemoglobin. J Am Chem Soc 2011 0.80
36 Exploring the molecular basis of action of the passive antiglucocorticoid 21-hydroxy-6,19-epoxyprogesterone. J Med Chem 2008 0.80
37 Role of the distal hydrogen-bonding network in regulating oxygen affinity in the truncated hemoglobin III from Campylobacter jejuni. Biochemistry 2011 0.80
38 Structural basis for ligand recognition in a mushroom lectin: solvent structure as specificity predictor. Carbohydr Res 2011 0.79
39 Molecular basis of the mechanism of thiol oxidation by hydrogen peroxide in aqueous solution: challenging the SN2 paradigm. Chem Res Toxicol 2012 0.79
40 Hemisuccinate of 21-hydroxy-6,19-epoxyprogesterone: a tissue-specific modulator of the glucocorticoid receptor. ChemMedChem 2008 0.78
41 H-bonding networks of the distal residues and water molecules in the active site of Thermobifida fusca hemoglobin. Biochim Biophys Acta 2013 0.78
42 A surprisingly stable S-nitrosothiol complex. J Am Chem Soc 2006 0.78
43 The key role of water in the dioxygenase function of Escherichia coli flavohemoglobin. J Inorg Biochem 2012 0.78
44 Structure and dynamics of Antarctic fish neuroglobin assessed by computer simulations. IUBMB Life 2011 0.77
45 Mechanisms of NO release by N1-nitrosomelatonin: nucleophilic attack versus reducing pathways. J Org Chem 2005 0.77
46 The Caenorhabditis elegans DAF-12 nuclear receptor: structure, dynamics, and interaction with ligands. Proteins 2012 0.77
47 The peculiar heme pocket of the 2/2 hemoglobin of cold-adapted Pseudoalteromonas haloplanktis TAC125. J Biol Inorg Chem 2010 0.77
48 Tetrachlorocarbonyliridates: water-soluble carbon monoxide releasing molecules rate-modulated by the sixth ligand. Inorg Chem 2011 0.76
49 Proximal effects in the modulation of nitric oxide synthase reactivity: a QM-MM study. J Biol Inorg Chem 2005 0.76
50 Reactivity of inorganic sulfide species toward a heme protein model. Inorg Chem 2014 0.75
51 Interplay of the H-bond donor-acceptor role of the distal residues in hydroxyl ligand stabilization of Thermobifida fusca truncated hemoglobin. Biochemistry 2014 0.75
52 Linking the structure and thermal stability of beta-galactoside-binding protein galectin-1 to ligand binding and dimerization equilibria. Biochemistry 2010 0.75
53 Structural basis of redox-dependent modulation of galectin-1 dynamics and function. Glycobiology 2014 0.75
54 Conformational states of 2'-C-methylpyrimidine nucleosides in single and double nucleic acid stranded structures. J Phys Chem B 2012 0.75
55 Electronic perturbation in a molecular nanowire of [IrCl5(NO)]- units. Chemistry 2007 0.75
56 Solvation and structure of LiAlH(4) in ethereal solvents. Inorg Chem 2005 0.75
57 Solvent effects on peroxynitrite structure and properties from QM/MM simulations. J Phys Chem A 2005 0.75