Published in J Am Chem Soc on September 29, 2004
Target flexibility: an emerging consideration in drug discovery and design. J Med Chem (2008) 1.74
A second receptor binding site on human parainfluenza virus type 3 hemagglutinin-neuraminidase contributes to activation of the fusion mechanism. J Virol (2007) 1.49
Paramyxovirus receptor-binding molecules: engagement of one site on the hemagglutinin-neuraminidase protein modulates activity at the second site. J Virol (2006) 1.20
Applying an empirical hydropathic forcefield in refinement may improve low-resolution protein X-ray crystal structures. PLoS One (2011) 0.87
Web application for studying the free energy of binding and protonation states of protein-ligand complexes based on HINT. J Comput Aided Mol Des (2009) 0.87
Bound water at protein-protein interfaces: partners, roles and hydrophobic bubbles as a conserved motif. PLoS One (2011) 0.83
Identification of xenoestrogens in food additives by an integrated in silico and in vitro approach. Chem Res Toxicol (2009) 0.82
Theoretical calculations of the catalytic triad in short-chain alcohol dehydrogenases/reductases. Biophys J (2007) 0.81
From protein structure to function via single crystal optical spectroscopy. Front Mol Biosci (2015) 0.77
Target flexibility: an emerging consideration in drug discovery and design. J Med Chem (2008) 1.74
Hydrazones of 1,2-benzisothiazole hydrazides: synthesis, antimicrobial activity and QSAR investigations. Eur J Med Chem (2002) 1.59
5-hydroxymethyl-2-furfural modifies intracellular sickle haemoglobin and inhibits sickling of red blood cells. Br J Haematol (2005) 1.58
Simple, intuitive calculations of free energy of binding for protein-ligand complexes. 2. Computational titration and pH effects in molecular models of neuraminidase-inhibitor complexes. J Med Chem (2003) 1.56
Development of a novel, hemolysis-resistant reagent for assessment of α-amylase in biological fluids. Clin Chem Lab Med (2013) 1.54
A second receptor binding site on human parainfluenza virus type 3 hemagglutinin-neuraminidase contributes to activation of the fusion mechanism. J Virol (2007) 1.49
A novel Bim-BH3-derived Bcl-XL inhibitor: biochemical characterization, in vitro, in vivo and ex-vivo anti-leukemic activity. Cell Cycle (2008) 1.45
Structures of gamma-aminobutyric acid (GABA) aminotransferase, a pyridoxal 5'-phosphate, and [2Fe-2S] cluster-containing enzyme, complexed with gamma-ethynyl-GABA and with the antiepilepsy drug vigabatrin. J Biol Chem (2003) 1.40
Pyridoxal 5'-phosphate enzymes as targets for therapeutic agents. Curr Med Chem (2007) 1.36
Simple, intuitive calculations of free energy of binding for protein-ligand complexes. 1. Models without explicit constrained water. J Med Chem (2002) 1.36
Structure and function of human erythrocyte pyruvate kinase. Molecular basis of nonspherocytic hemolytic anemia. J Biol Chem (2002) 1.34
Evolution of allosteric models for hemoglobin. IUBMB Life (2007) 1.27
Paramyxovirus receptor-binding molecules: engagement of one site on the hemagglutinin-neuraminidase protein modulates activity at the second site. J Virol (2006) 1.20
Time-resolved methods in Biophysics. 2. Monitoring haem proteins at work with nanosecond laser flash photolysis. Photochem Photobiol Sci (2006) 1.18
Docking and hydropathic scoring of polysubstituted pyrrole compounds with antitubulin activity. Bioorg Med Chem (2007) 1.18
The consequences of scoring docked ligand conformations using free energy correlations. Eur J Med Chem (2007) 1.11
New insights into allosteric mechanisms from trapping unstable protein conformations in silica gels. Proc Natl Acad Sci U S A (2004) 1.11
Unfolding of Green Fluorescent Protein mut2 in wet nanoporous silica gels. Protein Sci (2005) 1.08
Tyrosine nitration of IkappaBalpha: a novel mechanism for NF-kappaB activation. Biochemistry (2007) 1.05
Structure-based drug design strategies in medicinal chemistry. Curr Top Med Chem (2009) 1.05
Novel inhibitors of anthrax edema factor. Bioorg Med Chem (2008) 1.03
Simple, intuitive calculations of free energy of binding for protein-ligand complexes. 3. The free energy contribution of structural water molecules in HIV-1 protease complexes. J Med Chem (2004) 1.03
Free energy of ligand binding to protein: evaluation of the contribution of water molecules by computational methods. Curr Med Chem (2004) 1.02
Autophagic cell death, polyploidy and senescence induced in breast tumor cells by the substituted pyrrole JG-03-14, a novel microtubule poison. Biochem Pharmacol (2007) 1.02
A novel and efficient tool for locating and characterizing protein cavities and binding sites. Proteins (2010) 1.01
Interaction of serine acetyltransferase with O-acetylserine sulfhydrylase active site: evidence from fluorescence spectroscopy. Protein Sci (2005) 1.00
Hydrophobicity--shake flasks, protein folding and drug discovery. Curr Top Med Chem (2010) 1.00
Premature activation of the paramyxovirus fusion protein before target cell attachment with corruption of the viral fusion machinery. J Biol Chem (2011) 0.96
Biological characterization of 3-(2-amino-ethyl)-5-[3-(4-butoxyl-phenyl)-propylidene]-thiazolidine-2,4-dione (K145) as a selective sphingosine kinase-2 inhibitor and anticancer agent. PLoS One (2013) 0.96
Trapping of the thioacylglyceraldehyde-3-phosphate dehydrogenase intermediate from Bacillus stearothermophilus. Direct evidence for a flip-flop mechanism. J Biol Chem (2008) 0.96
Drug discovery targeting amino acid racemases. Chem Rev (2011) 0.95
Mapping the energetics of water-protein and water-ligand interactions with the "natural" HINT forcefield: predictive tools for characterizing the roles of water in biomolecules. J Mol Biol (2006) 0.95
Energy-based prediction of amino acid-nucleotide base recognition. J Comput Chem (2008) 0.94
Pyrrole-Based Antitubulin Agents: Two Distinct Binding Modalities are Predicted for C-2 Analogs in the Colchicine Site. ACS Med Chem Lett (2011) 0.94
A nonpeptidic sulfonamide inhibits the p53-mdm2 interaction and activates p53-dependent transcription in mdm2-overexpressing cells. J Med Chem (2004) 0.94
Ligand migration through the internal hydrophobic cavities in human neuroglobin. Proc Natl Acad Sci U S A (2009) 0.94
X-ray crystallography of hemoglobins. Methods Mol Med (2003) 0.93
Spectroscopic and functional characterization of T state hemoglobin conformations encapsulated in silica gels. Biochemistry (2004) 0.93
Structure, mechanism, and conformational dynamics of O-acetylserine sulfhydrylase from Salmonella typhimurium: comparison of A and B isozymes. Biochemistry (2007) 0.93
Dynamics of green fluorescent protein mutant2 in solution, on spin-coated glasses, and encapsulated in wet silica gels. Protein Sci (2002) 0.92
Structural basis for the potent antisickling effect of a novel class of five-membered heterocyclic aldehydic compounds. J Med Chem (2004) 0.92
1,2-dithiole-3-ones as potent inhibitors of the bacterial 3-ketoacyl acyl carrier protein synthase III (FabH). Antimicrob Agents Chemother (2004) 0.91
Oxygen binding to heme proteins in solution, encapsulated in silica gels, and in the crystalline state. Methods Enzymol (2008) 0.90
The reactivity with CO of AHb1 and AHb2 from Arabidopsis thaliana is controlled by the distal HisE7 and internal hydrophobic cavities. J Am Chem Soc (2007) 0.90
Evidence for two geminate rebinding states following laser photolysis of R state hemoglobin encapsulated in wet silica gels. J Phys Chem B (2005) 0.89
Tryptophan synthase: a mine for enzymologists. Cell Mol Life Sci (2009) 0.89
Design of O-acetylserine sulfhydrylase inhibitors by mimicking nature. J Med Chem (2010) 0.89
Robust classification of "relevant" water molecules in putative protein binding sites. J Med Chem (2008) 0.89
Crystallographic analysis of human hemoglobin elucidates the structural basis of the potent and dual antisickling activity of pyridyl derivatives of vanillin. Acta Crystallogr D Biol Crystallogr (2011) 0.88
Structure of relaxed-state human hemoglobin: insight into ligand uptake, transport and release. Acta Crystallogr D Biol Crystallogr (2008) 0.88
On the specificity of heparin/heparan sulfate binding to proteins. Anion-binding sites on antithrombin and thrombin are fundamentally different. PLoS One (2012) 0.88
Functional and spectroscopic characterization of half-liganded iron-zinc hybrid hemoglobin: evidence for conformational plasticity within the T state. Biochemistry (2003) 0.87
Applying an empirical hydropathic forcefield in refinement may improve low-resolution protein X-ray crystal structures. PLoS One (2011) 0.87
"Muscle to meat" molecular events and technological transformations: the proteomics insight. J Proteomics (2012) 0.87
Microspectrophotometry for structural enzymology. Curr Opin Struct Biol (2004) 0.87
Determination of microscopic rate constants for CO binding and migration in myoglobin encapsulated in silica gels. J Phys Chem B (2005) 0.87
Web application for studying the free energy of binding and protonation states of protein-ligand complexes based on HINT. J Comput Aided Mol Des (2009) 0.87
Identification of a series of tetrahydroisoquinoline derivatives as potential therapeutic agents for breast cancer. Bioorg Med Chem Lett (2007) 0.87
Exploring and exploiting allostery: Models, evolution, and drug targeting. Biochim Biophys Acta (2010) 0.87
Tracking unfolding and refolding of single GFPmut2 molecules. Biophys J (2005) 0.86
Pyridyl derivatives of benzaldehyde as potential antisickling agents. Chem Biodivers (2008) 0.86
Stilbene derivatives that are colchicine-site microtubule inhibitors have antileukemic activity and minimal systemic toxicity. Am J Hematol (2008) 0.86
Nitration of the tumor suppressor protein p53 at tyrosine 327 promotes p53 oligomerization and activation. Biochemistry (2010) 0.86
Structure-activity relationship (SAR) studies of 3-(2-amino-ethyl)-5-(4-ethoxy-benzylidene)-thiazolidine-2,4-dione: development of potential substrate-specific ERK1/2 inhibitors. Bioorg Med Chem Lett (2009) 0.85
Structure of human carbonmonoxyhemoglobin at 2.16 A: a snapshot of the allosteric transition. Acta Crystallogr D Biol Crystallogr (2002) 0.85
A two-step process controls the formation of the bienzyme cysteine synthase complex. J Biol Chem (2010) 0.85
In silico approach to evaluate molecular interaction between mycotoxins and the estrogen receptors ligand binding domain: a case study on zearalenone and its metabolites. Toxicol Lett (2012) 0.84
Comparative docking study of anibamine as the first natural product CCR5 antagonist in CCR5 homology models. J Chem Inf Model (2009) 0.84
Getting it right: modeling of pH, solvent and "nearly" everything else in virtual screening of biological targets. J Mol Graph Model (2004) 0.84