Published in Comb Chem High Throughput Screen on June 01, 2010
Structural basis of type 2A von Willebrand disease investigated by molecular dynamics simulations and experiments. PLoS One (2012) 0.83
Insights into Protein-Ligand Interactions: Mechanisms, Models, and Methods. Int J Mol Sci (2016) 0.81
Incorporating specificity into optimization: evaluation of SPA using CSAR 2014 and CASF 2013 benchmarks. J Comput Aided Mol Des (2016) 0.76
Octopus: a platform for the virtual high-throughput screening of a pool of compounds against a set of molecular targets. J Mol Model (2017) 0.76
Investigating combinatorial approaches in virtual screening on human inducible 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase (PFKFB3): a case study for small molecule kinases. Anal Biochem (2011) 0.76
IVSPlat 1.0: an integrated virtual screening platform with a molecular graphical interface. Chem Cent J (2012) 0.75
Protein-ligand docking: current status and future challenges. Proteins (2006) 5.92
Hot spots--a review of the protein-protein interface determinant amino-acid residues. Proteins (2007) 3.18
General performance of density functionals. J Phys Chem A (2007) 1.72
The adaptive evolution of the mammalian mitochondrial genome. BMC Genomics (2008) 1.69
Multidimensional epistasis and fitness landscapes in enzyme evolution. Biochem J (2012) 1.55
Overview of ribonucleotide reductase inhibitors: an appealing target in anti-tumour therapy. Curr Med Chem (2005) 1.47
Theoretical insights into the mechanism for thiol/disulfide exchange. Chemistry (2004) 1.38
Farnesyltransferase inhibitors: a detailed chemical view on an elusive biological problem. Curr Med Chem (2008) 1.27
Vascular endothelial growth factor (VEGF) inhibition--a critical review. Anticancer Agents Med Chem (2007) 1.24
Computational alanine scanning mutagenesis--an improved methodological approach. J Comput Chem (2007) 1.17
Protein-protein docking dealing with the unknown. J Comput Chem (2010) 1.15
Similarities and differences in the thioredoxin superfamily. Prog Biophys Mol Biol (2005) 1.10
The carboxylate shift in zinc enzymes: a computational study. J Am Chem Soc (2007) 1.06
Computational enzymatic catalysis. Acc Chem Res (2008) 1.06
Understanding ribonucleotide reductase inactivation by gemcitabine. Chemistry (2007) 1.03
Ribonucleotide reductase: a critical enzyme for cancer chemotherapy and antiviral agents. Recent Pat Anticancer Drug Discov (2007) 1.00
Mechanism for ribonucleotide reductase inactivation by the anticancer drug gemcitabine. J Comput Chem (2004) 1.00
Analysis of zinc-ligand bond lengths in metalloproteins: trends and patterns. Proteins (2007) 0.98
The first mammalian aldehyde oxidase crystal structure: insights into substrate specificity. J Biol Chem (2012) 0.96
Unraveling the importance of protein-protein interaction: application of a computational alanine-scanning mutagenesis to the study of the IgG1 streptococcal protein G (C2 fragment) complex. J Phys Chem B (2006) 0.94
Mitochondrial introgressions into the nuclear genome of the domestic cat. J Hered (2007) 0.92
Mammalian cytosolic glutathione transferases. Curr Protein Pept Sci (2008) 0.92
The Zinc proteome: a tale of stability and functionality. Dalton Trans (2009) 0.92
Molecular dynamics simulations on the critical states of the farnesyltransferase enzyme. Bioorg Med Chem (2009) 0.90
Periplasmic nitrate reductase revisited: a sulfur atom completes the sixth coordination of the catalytic molybdenum. J Biol Inorg Chem (2008) 0.90
Farnesyltransferase--new insights into the zinc-coordination sphere paradigm: evidence for a carboxylate-shift mechanism. Biophys J (2004) 0.89
Daily variation of constitutively activated nuclear factor kappa B (NFKB) in rat pineal gland. Chronobiol Int (2010) 0.89
Comparative evolutionary genomics of the HADH2 gene encoding Abeta-binding alcohol dehydrogenase/17beta-hydroxysteroid dehydrogenase type 10 (ABAD/HSD10). BMC Genomics (2006) 0.87
Structural divergence and adaptive evolution in mammalian cytochromes P450 2C. Gene (2006) 0.87
Glutathione transferase: new model for glutathione activation. Chemistry (2008) 0.87
Molecular dynamics simulations of the enzyme Cu, Zn superoxide dismutase. J Phys Chem B (2006) 0.87
Theoretical studies on farnesyltransferase: the distances paradox explained. Proteins (2007) 0.87
AutoDock4(Zn): an improved AutoDock force field for small-molecule docking to zinc metalloproteins. J Chem Inf Model (2014) 0.87
Glycosidase inhibitors: a patent review (2008-2013). Expert Opin Ther Pat (2014) 0.86
Computational studies on the reactivity of substituted 1,2-dihydro-1,2-azaborines. J Org Chem (2009) 0.86
Comparative analysis of the performance of commonly available density functionals in the determination of geometrical parameters for zinc complexes. J Comput Chem (2009) 0.86
Unraveling the enigmatic mechanism of L-asparaginase II with QM/QM calculations. J Am Chem Soc (2013) 0.86
Inhibition of pancreatic elastase by polyphenolic compounds. J Agric Food Chem (2010) 0.85
Mechanism of thioredoxin-catalyzed disulfide reduction. Activation of the buried thiol and role of the variable active-site residues. J Phys Chem B (2008) 0.85
Structural characterization of a A-type linked trimeric anthocyanin derived pigment occurring in a young Port wine. Food Chem (2013) 0.84
Unraveling the mechanism of the farnesyltransferase enzyme. J Biol Inorg Chem (2004) 0.84
The current status of the NNRTI family of antiretrovirals used in the HAART regime against HIV infection. Curr Med Chem (2008) 0.84
Theoretical studies on the mechanism of inhibition of Ribonucleotide Reductase by (E)-2'-Fluoromethylene-2'-deoxycitidine-5'-diphosphate. J Am Chem Soc (2003) 0.84
Density-functional study of mechanisms for the cofactor-free decarboxylation performed by uroporphyrinogen III decarboxylase. J Phys Chem B (2005) 0.83
Molecular determinants of ligand specificity in family 11 carbohydrate binding modules: an NMR, X-ray crystallography and computational chemistry approach. FEBS J (2008) 0.82
Synthesis of N-aryl-5-amino-4-cyanopyrazole derivatives as potent xanthine oxidase inhibitors. Eur J Med Chem (2007) 0.82
Discovery of a large number of previously unrecognized mitochondrial pseudogenes in fish genomes. Genomics (2005) 0.82
Glutathione transferase classes alpha, pi, and mu: GSH activation mechanism. J Phys Chem B (2010) 0.81
Synthesis of novel benzofurocoumarin analogues and their anti-proliferative effect on human cancer cell lines. Eur J Med Chem (2011) 0.81
Volarea - a bioinformatics tool to calculate the surface area and the volume of molecular systems. Chem Biol Drug Des (2013) 0.81
Reaction mechanism of the vitamin K-dependent glutamate carboxylase: a computational study. J Phys Chem B (2007) 0.81
The search for the mechanism of the reaction catalyzed by farnesyltransferase. Chemistry (2009) 0.80
Direct covalent modification as a strategy to inhibit nuclear factor-kappa B. Curr Med Chem (2009) 0.80
Definition of an electronic profile of compounds with inhibitory activity against hematin aggregation in malaria parasite. Bioorg Med Chem (2004) 0.80
The mechanism of formate oxidation by metal-dependent formate dehydrogenases. J Biol Inorg Chem (2011) 0.80
Theoretical studies on the mode of inhibition of ribonucleotide reductase by 2'-substituted substrate analogues. Chemistry (2003) 0.80
Hot spot occlusion from bulk water: a comprehensive study of the complex between the lysozyme HEL and the antibody FVD1.3. J Phys Chem B (2007) 0.80
Mechanism of formation of the internal aldimine in pyridoxal 5'-phosphate-dependent enzymes. J Am Chem Soc (2011) 0.80
Molecular insights into the mechanisms of HIV-1 reverse transcriptase resistance to nucleoside analogs. Mini Rev Med Chem (2006) 0.80
Gathering computational genomics and proteomics to unravel adaptive evolution. Evol Bioinform Online (2007) 0.79
Understanding the binding of procyanidins to pancreatic elastase by experimental and computational methods. Biochemistry (2010) 0.79
The excision mechanism in reverse transcriptase: pyrophosphate leaving and fingers opening are uncoupled events with the analogues AZT and d4T. J Phys Chem B (2007) 0.79
Structural feature study of benzofuran derivatives as farnesyltransferase inhibitors. J Enzyme Inhib Med Chem (2011) 0.79
Theoretical study of ribonucleotide reductase mechanism-based inhibition by 2'-azido-2'-deoxyribonucleoside 5'-diphosphates. J Comput Chem (2004) 0.79
Mechanistic studies on the formation of glycosidase-substrate and glycosidase-inhibitor covalent intermediates. J Comput Chem (2008) 0.78
Enzyme flexibility and the catalytic mechanism of farnesyltransferase: targeting the relation. J Phys Chem B (2008) 0.78
The sulfur shift: an activation mechanism for periplasmic nitrate reductase and formate dehydrogenase. Inorg Chem (2013) 0.78
Human ether-a-go-go-related gene channel blockers and its structural analysis for drug design. Curr Drug Targets (2013) 0.78
A comparative density-functional study of the reaction mechanism of the O2-dependent coproporphyrinogen III oxidase. Bioorg Med Chem (2008) 0.78
Synthesis and structural characterization of two diasteroisomers of vinylcatechin dimers. J Agric Food Chem (2009) 0.78
On the modeling of snake venom serine proteinase interactions with benzamidine-based thrombin inhibitors. Protein Sci (2004) 0.78
The catalytic mechanism of mouse renin studied with QM/MM calculations. Phys Chem Chem Phys (2012) 0.78
A tale of two acids: when arginine is a more appropriate acid than H3O+. J Phys Chem B (2010) 0.78
Aryl- and heteroaryl-thiosemicarbazone derivatives and their metal complexes: a pharmacological template. Recent Pat Anticancer Drug Discov (2013) 0.78
The extracellular subunit interface of the 5-HT3 receptors: a computational alanine scanning mutagenesis study. J Biomol Struct Dyn (2012) 0.78
Molecular dynamics simulations of the amyloid-beta binding alcohol dehydrogenase (ABAD) enzyme. Bioorg Med Chem (2008) 0.78
Chemical behavior of methylpyranomalvidin-3-O-glucoside in aqueous solution studied by NMR and UV-visible spectroscopy. J Phys Chem B (2011) 0.78
Detailed atomistic analysis of the HIV-1 protease interface. J Phys Chem B (2011) 0.78
Comparative assessment of theoretical methods for the determination of geometrical properties in biological zinc complexes. J Phys Chem B (2007) 0.78
A new scoring function for protein-protein docking that identifies native structures with unprecedented accuracy. Phys Chem Chem Phys (2014) 0.78
Insights into the structural determinants for selective inhibition of nitric oxide synthase isoforms. J Mol Model (2012) 0.77
Receptor-drug association studies in the inhibition of the hematin aggregation process of malaria. FEBS Lett (2003) 0.77
Ribonucleotide activation by enzyme ribonucleotide reductase: understanding the role of the enzyme. J Comput Chem (2004) 0.77
Isomerization of Δ5-androstene-3,17-dione into Δ4-androstene-3,17-dione catalyzed by human glutathione transferase A3-3: a computational study identifies a dual role for glutathione. J Phys Chem A (2014) 0.77
The catalytic mechanism of protein phosphatase 5 established by DFT calculations. Chemistry (2013) 0.77
Modelling beta-1,3-exoglucanase-saccharide interactions: structure of the enzyme-substrate complex and enzyme binding to the cell wall. J Mol Graph Model (2009) 0.77