PubRank

Pedro A Fernandes

Author PubWeight™ 43.40‹?›

Top papers

Rank Title Journal Year PubWeight™‹?›
1 Hot spots--a review of the protein-protein interface determinant amino-acid residues. Proteins 2007 3.18
2 Overview of ribonucleotide reductase inhibitors: an appealing target in anti-tumour therapy. Curr Med Chem 2005 1.47
3 Farnesyltransferase inhibitors: a detailed chemical view on an elusive biological problem. Curr Med Chem 2008 1.27
4 Computational alanine scanning mutagenesis--an improved methodological approach. J Comput Chem 2007 1.17
5 Protein-protein docking dealing with the unknown. J Comput Chem 2010 1.15
6 Similarities and differences in the thioredoxin superfamily. Prog Biophys Mol Biol 2005 1.10
7 The carboxylate shift in zinc enzymes: a computational study. J Am Chem Soc 2007 1.06
8 Computational enzymatic catalysis. Acc Chem Res 2008 1.06
9 Understanding ribonucleotide reductase inactivation by gemcitabine. Chemistry 2007 1.03
10 Ribonucleotide reductase: a critical enzyme for cancer chemotherapy and antiviral agents. Recent Pat Anticancer Drug Discov 2007 1.00
11 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
12 Daily variation of constitutively activated nuclear factor kappa B (NFKB) in rat pineal gland. Chronobiol Int 2010 0.89
13 Farnesyltransferase--new insights into the zinc-coordination sphere paradigm: evidence for a carboxylate-shift mechanism. Biophys J 2004 0.89
14 Comparative evolutionary genomics of the HADH2 gene encoding Abeta-binding alcohol dehydrogenase/17beta-hydroxysteroid dehydrogenase type 10 (ABAD/HSD10). BMC Genomics 2006 0.87
15 Molecular dynamics simulations of the enzyme Cu, Zn superoxide dismutase. J Phys Chem B 2006 0.87
16 Glycosidase inhibitors: a patent review (2008-2013). Expert Opin Ther Pat 2014 0.86
17 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
18 Unraveling the enigmatic mechanism of L-asparaginase II with QM/QM calculations. J Am Chem Soc 2013 0.86
19 Inhibition of pancreatic elastase by polyphenolic compounds. J Agric Food Chem 2010 0.85
20 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
21 Virtual screening in drug design and development. Comb Chem High Throughput Screen 2010 0.85
22 Volarea - a bioinformatics tool to calculate the surface area and the volume of molecular systems. Chem Biol Drug Des 2013 0.81
23 Mechanism of formation of the internal aldimine in pyridoxal 5'-phosphate-dependent enzymes. J Am Chem Soc 2011 0.80
24 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
25 Molecular insights into the mechanisms of HIV-1 reverse transcriptase resistance to nucleoside analogs. Mini Rev Med Chem 2006 0.80
26 Structural feature study of benzofuran derivatives as farnesyltransferase inhibitors. J Enzyme Inhib Med Chem 2011 0.79
27 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
28 Understanding the binding of procyanidins to pancreatic elastase by experimental and computational methods. Biochemistry 2010 0.79
29 Mechanistic studies on the formation of glycosidase-substrate and glycosidase-inhibitor covalent intermediates. J Comput Chem 2008 0.78
30 Enzyme flexibility and the catalytic mechanism of farnesyltransferase: targeting the relation. J Phys Chem B 2008 0.78
31 The sulfur shift: an activation mechanism for periplasmic nitrate reductase and formate dehydrogenase. Inorg Chem 2013 0.78
32 Human ether-a-go-go-related gene channel blockers and its structural analysis for drug design. Curr Drug Targets 2013 0.78
33 Chemical behavior of methylpyranomalvidin-3-O-glucoside in aqueous solution studied by NMR and UV-visible spectroscopy. J Phys Chem B 2011 0.78
34 A new scoring function for protein-protein docking that identifies native structures with unprecedented accuracy. Phys Chem Chem Phys 2014 0.78
35 Aryl- and heteroaryl-thiosemicarbazone derivatives and their metal complexes: a pharmacological template. Recent Pat Anticancer Drug Discov 2013 0.78
36 Molecular dynamics simulations of the amyloid-beta binding alcohol dehydrogenase (ABAD) enzyme. Bioorg Med Chem 2008 0.78
37 The extracellular subunit interface of the 5-HT3 receptors: a computational alanine scanning mutagenesis study. J Biomol Struct Dyn 2012 0.78
38 The catalytic mechanism of mouse renin studied with QM/MM calculations. Phys Chem Chem Phys 2012 0.78
39 The catalytic mechanism of protein phosphatase 5 established by DFT calculations. Chemistry 2013 0.77
40 Theoretical study of the unusual protonation properties of the active site cysteines in thioredoxin. J Phys Chem B 2006 0.77
41 Insights into the structural determinants for selective inhibition of nitric oxide synthase isoforms. J Mol Model 2012 0.77
42 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
43 Predictive QSAR models development and validation for human ether-a-go-go related gene (hERG) blockers using newer tools. J Enzyme Inhib Med Chem 2013 0.77
44 Enzyme ribonucleotide reductase: unraveling an enigmatic paradigm of enzyme inhibition by furanone derivatives. J Phys Chem B 2006 0.77
45 Molecular dynamics analysis of a series of 22 potential farnesyltransferase substrates containing a CaaX-motif. J Mol Model 2012 0.77
46 The catalytic mechanism of HIV-1 integrase for DNA 3'-end processing established by QM/MM calculations. J Am Chem Soc 2012 0.77
47 Analyses of cobalt-ligand and potassium-ligand bond lengths in metalloproteins: trends and patterns. J Mol Model 2014 0.76
48 Development of ribonucleotide reductase inhibitors: a review on structure activity relationships. Mini Rev Med Chem 2013 0.76
49 Insights on resistance to reverse transcriptase: the different patterns of interaction of the nucleoside reverse transcriptase inhibitors in the deoxyribonucleotide triphosphate binding site relative to the normal substrate. J Med Chem 2006 0.76
50 In silico-based structural analysis of arylthiophene derivatives for FTase inhibitory activity, hERG, and other toxic effects. J Biomol Screen 2011 0.76
51 Detection of farnesyltransferase interface hot spots through computational alanine scanning mutagenesis. J Phys Chem B 2011 0.76
52 Role of the variable active site residues in the function of thioredoxin family oxidoreductases. J Comput Chem 2009 0.76
53 Comparative analysis of the performance of commonly available density functionals in the determination of geometrical parameters for copper complexes. J Comput Chem 2013 0.76
54 QSAR and pharmacophore analysis of a series of piperidinyl urea derivatives as HERG blockers and H3 antagonists. Curr Drug Discov Technol 2013 0.75
55 Virtual screening and QSAR study of some pyrrolidine derivatives as α-mannosidase inhibitors for binding feature analysis. Bioorg Med Chem 2012 0.75
56 Theoretical studies on the binding of rhenium(I) complexes to inducible nitric oxide synthase. J Mol Graph Model 2013 0.75
57 Virtual screening of compound libraries. Methods Mol Biol 2009 0.75
58 In silico based structural analysis of some piperidine analogs as farnesyltransferase inhibitors. Med Chem 2012 0.75
59 Prediction of the relationship between the structural features of andrographolide derivatives and α-glucosidase inhibitory activity: a quantitative structure-activity relationship (QSAR) study. J Enzyme Inhib Med Chem 2010 0.75
60 Insights into the structural determinants of substrate specificity and activity in mouse aldehyde oxidases. J Biol Inorg Chem 2014 0.75
61 Modelling of Human Fatty Acid Synthase and in Silico Docking of Acyl Carrier Protein Domain and Its Partner Catalytic Domains. J Phys Chem B 2017 0.75
62 Molecular dynamics studies on both bound and unbound renin protease. J Biomol Struct Dyn 2013 0.75
63 CHEM-PATH-TRACKER: An automated tool to analyze chemical motifs in molecular structures. Chem Biol Drug Des 2014 0.75
64 Analysis of the α-glucosidase inhibitory activity of chromenone derivatives based on their molecular features: a computational study. Med Chem 2011 0.75
65 Structural analysis of structurally diverse α-glucosidase inhibitors for active site feature analysis. J Enzyme Inhib Med Chem 2011 0.75
66 Influence of frozen residues on the exploration of the PES of enzyme reaction mechanisms. J Chem Theory Comput 2017 0.75
67 Discovery of new sites for drug binding to the hypertension-related renin-angiotensinogen complex. Chem Biol Drug Des 2014 0.75
68 Topological, hydrophobicity, and other descriptors on α-glucosidase inhibition: a QSAR study on xanthone derivatives. J Enzyme Inhib Med Chem 2011 0.75
69 Comparative structural analysis of α-glucosidase inhibitors on difference species: a computational study. Arch Pharm (Weinheim) 2011 0.75
70 Biomolecular structure manipulation using tailored electromagnetic radiation: a proof of concept on a simplified model of the active site of bacterial DNA topoisomerase. Phys Chem Chem Phys 2014 0.75
71 Clarifying the Catalytic Mechanism of Human Glutamine Synthetase: A QM/MM Study. J Phys Chem B 2017 0.75
72 Relevant interactions of antimicrobial iron chelators and membrane models revealed by nuclear magnetic resonance and molecular dynamics simulations. J Phys Chem B 2014 0.75
73 Biomembrane simulations of 12 lipid types using the general amber force field in a tensionless ensemble. J Biomol Struct Dyn 2013 0.75