Published in J Mol Graph Model on July 01, 2004
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
Degradation of Aflatoxins by Means of Laccases from Trametes versicolor: An In Silico Insight. Toxins (Basel) (2017) 0.77
Cyclohexylcarbamic acid 3'- or 4'-substituted biphenyl-3-yl esters as fatty acid amide hydrolase inhibitors: synthesis, quantitative structure-activity relationships, and molecular modeling studies. J Med Chem (2004) 2.05
Target flexibility: an emerging consideration in drug discovery and design. J Med Chem (2008) 1.74
Selective N-acylethanolamine-hydrolyzing acid amidase inhibition reveals a key role for endogenous palmitoylethanolamide in inflammation. Proc Natl Acad Sci U S A (2009) 1.64
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 catalytically silent FAAH-1 variant drives anandamide transport in neurons. Nat Neurosci (2011) 1.50
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
New insights into allosteric mechanisms from trapping unstable protein conformations in silica gels. Proc Natl Acad Sci U S A (2004) 1.11
The consequences of scoring docked ligand conformations using free energy correlations. Eur J Med Chem (2007) 1.11
Unfolding of Green Fluorescent Protein mut2 in wet nanoporous silica gels. Protein Sci (2005) 1.08
Structure-based drug design strategies in medicinal chemistry. Curr Top Med Chem (2009) 1.05
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
5-benzylidene-hydantoins as new EGFR inhibitors with antiproliferative activity. Bioorg Med Chem Lett (2006) 1.02
Synthesis and structure-activity relationships of FAAH inhibitors: cyclohexylcarbamic acid biphenyl esters with chemical modulation at the proximal phenyl ring. ChemMedChem (2006) 1.01
Discovery of potent and reversible monoacylglycerol lipase inhibitors. Chem Biol (2009) 1.01
Lithocholic acid is an Eph-ephrin ligand interfering with Eph-kinase activation. PLoS One (2011) 1.00
Interaction of serine acetyltransferase with O-acetylserine sulfhydrylase active site: evidence from fluorescence spectroscopy. Protein Sci (2005) 1.00
Synthesis and quantitative structure-activity relationship of fatty acid amide hydrolase inhibitors: modulation at the N-portion of biphenyl-3-yl alkylcarbamates. J Med Chem (2008) 0.97
Synthesis and structure-activity relationships of N-(2-oxo-3-oxetanyl)amides as N-acylethanolamine-hydrolyzing acid amidase inhibitors. J Med Chem (2010) 0.97
Trapping of the thioacylglyceraldehyde-3-phosphate dehydrogenase intermediate from Bacillus stearothermophilus. Direct evidence for a flip-flop mechanism. J Biol Chem (2008) 0.96
Premature activation of the paramyxovirus fusion protein before target cell attachment with corruption of the viral fusion machinery. J Biol Chem (2011) 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
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
Conformational effects in enzyme catalysis: reaction via a high energy conformation in fatty acid amide hydrolase. Biophys J (2006) 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-property relationships of a class of carbamate-based fatty acid amide hydrolase (FAAH) inhibitors: chemical and biological stability. ChemMedChem (2009) 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
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
N-(2-oxo-3-oxetanyl)carbamic acid esters as N-acylethanolamine acid amidase inhibitors: synthesis and structure-activity and structure-property relationships. J Med Chem (2012) 0.90
Tryptophan synthase: a mine for enzymologists. Cell Mol Life Sci (2009) 0.89
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
Computational titration analysis of a multiprotic HIV-1 protease-ligand complex. J Am Chem Soc (2004) 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
Dual mechanisms of action of the 5-benzylidene-hydantoin UPR1024 on lung cancer cell lines. Mol Cancer Ther (2008) 0.87
Functional and spectroscopic characterization of half-liganded iron-zinc hybrid hemoglobin: evidence for conformational plasticity within the T state. Biochemistry (2003) 0.87
"Muscle to meat" molecular events and technological transformations: the proteomics insight. J Proteomics (2012) 0.87
Exploring and exploiting allostery: Models, evolution, and drug targeting. Biochim Biophys Acta (2010) 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
Microspectrophotometry for structural enzymology. Curr Opin Struct Biol (2004) 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
Irreversible inhibition of epidermal growth factor receptor activity by 3-aminopropanamides. J Med Chem (2012) 0.86
Structure-activity relationships and mechanism of action of Eph-ephrin antagonists: interaction of cholanic acid with the EphA2 receptor. ChemMedChem (2012) 0.86
A two-step process controls the formation of the bienzyme cysteine synthase complex. J Biol Chem (2010) 0.85
Structure of human carbonmonoxyhemoglobin at 2.16 A: a snapshot of the allosteric transition. Acta Crystallogr D Biol Crystallogr (2002) 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
Kinetics of acid-induced spectral changes in the GFPmut2 chromophore. J Am Chem Soc (2005) 0.84
Design and synthesis of N-(3,3-diphenylpropenyl)alkanamides as a novel class of high-affinity MT2-selective melatonin receptor ligands. J Med Chem (2006) 0.84