PubRank

Johan Aqvist

Author PubWeight™ 49.08‹?›

Top papers

Rank Title Journal Year PubWeight™‹?›
1 Mechanism of peptide bond synthesis on the ribosome. Proc Natl Acad Sci U S A 2005 1.76
2 A model for how ribosomal release factors induce peptidyl-tRNA cleavage in termination of protein synthesis. Mol Cell 2007 1.61
3 Free energy calculations and ligand binding. Adv Protein Chem 2003 1.39
4 Absolute and relative entropies from computer simulation with applications to ligand binding. J Phys Chem B 2005 1.36
5 The catalytic power of ketosteroid isomerase investigated by computer simulation. Biochemistry 2002 1.31
6 Electrostatic contributions to binding of transition state analogues can be very different from the corresponding contributions to catalysis: phenolates binding to the oxyanion hole of ketosteroid isomerase. Biochemistry 2007 1.27
7 Resolving the energy paradox of chaperone/usher-mediated fibre assembly. Biochem J 2005 1.25
8 Computational study of the binding affinity and selectivity of the bacterial ammonium transporter AmtB. Biochemistry 2006 1.15
9 Principles of stop-codon reading on the ribosome. Nature 2010 1.13
10 Analysis of predictions for the catalytic mechanism of ribosomal peptidyl transfer. Biochemistry 2006 1.11
11 Probing the effect of point mutations at protein-protein interfaces with free energy calculations. Biophys J 2005 1.09
12 Structures of Mycobacterium tuberculosis 1-deoxy-D-xylulose-5-phosphate reductoisomerase provide new insights into catalysis. J Biol Chem 2007 1.07
13 Catalysis and linear free energy relationships in aspartic proteases. Biochemistry 2006 1.07
14 Role of ribosomal protein L27 in peptidyl transfer. Biochemistry 2008 1.03
15 Binding affinity prediction with different force fields: examination of the linear interaction energy method. J Comput Chem 2004 1.02
16 Cold adaptation of enzyme reaction rates. Biochemistry 2008 1.02
17 Calculations of solute and solvent entropies from molecular dynamics simulations. Phys Chem Chem Phys 2006 0.99
18 Combining docking, molecular dynamics and the linear interaction energy method to predict binding modes and affinities for non-nucleoside inhibitors to HIV-1 reverse transcriptase. J Med Chem 2008 0.96
19 Energetics of activation of GTP hydrolysis on the ribosome. Nat Commun 2013 0.96
20 Energetics of codon-anticodon recognition on the small ribosomal subunit. Biochemistry 2007 0.95
21 Protein autoproteolysis: conformational strain linked to the rate of peptide cleavage by the pH dependence of the N --> O acyl shift reaction. J Am Chem Soc 2009 0.95
22 Ligand binding to the voltage-gated Kv1.5 potassium channel in the open state--docking and computer simulations of a homology model. Biophys J 2007 0.95
23 Toward a consensus model of the HERG potassium channel. ChemMedChem 2010 0.95
24 The transition state for peptide bond formation reveals the ribosome as a water trap. Proc Natl Acad Sci U S A 2010 0.93
25 Mechanism of the translation termination reaction on the ribosome. Biochemistry 2009 0.93
26 Computational prediction of structure, substrate binding mode, mechanism, and rate for a malaria protease with a novel type of active site. Biochemistry 2004 0.93
27 Exploring blocker binding to a homology model of the open hERG K+ channel using docking and molecular dynamics methods. FEBS Lett 2005 0.91
28 Absolute hydration entropies of alkali metal ions from molecular dynamics simulations. J Phys Chem B 2009 0.90
29 Structure-based energetics of mRNA decoding on the ribosome. Biochemistry 2014 0.88
30 Structure-activity relationship for extracellular block of K+ channels by tetraalkylammonium ions. FEBS Lett 2003 0.87
31 Continuum solvation models in the linear interaction energy method. J Phys Chem B 2006 0.87
32 Force field independent metal parameters using a nonbonded dummy model. J Phys Chem B 2014 0.87
33 Linear interaction energy: method and applications in drug design. Methods Mol Biol 2012 0.87
34 Predicting binding modes from free energy calculations. J Med Chem 2008 0.86
35 Mutagenesis and homology modeling of the Tn21 integron integrase IntI1. Biochemistry 2009 0.83
36 Computer simulations of structure-activity relationships for HERG channel blockers. Biochemistry 2011 0.82
37 Potent inhibitors of the Plasmodium falciparum enzymes plasmepsin I and II devoid of cathepsin D inhibitory activity. J Med Chem 2004 0.82
38 Active site of epoxide hydrolases revisited: a noncanonical residue in potato StEH1 promotes both formation and breakdown of the alkylenzyme intermediate. Biochemistry 2007 0.82
39 Computational modelling of the open-state Kv 1.5 ion channel block by bupivacaine. Biochim Biophys Acta 2003 0.81
40 Energetic tuning by tRNA modifications ensures correct decoding of isoleucine and methionine on the ribosome. Chemistry 2014 0.81
41 Free energy calculations show that acidic P1 variants undergo large pKa shifts upon binding to trypsin. Proteins 2006 0.80
42 C2-symmetric inhibitors of Plasmodium falciparum plasmepsin II: synthesis and theoretical predictions. Bioorg Med Chem 2003 0.80
43 Phe369(7.38) at human 5-HT(7) receptors confers interspecies selectivity to antagonists and partial agonists. Br J Pharmacol 2009 0.79
44 Computational analysis of plasmepsin IV bound to an allophenylnorstatine inhibitor. FEBS Lett 2006 0.79
45 Inhibitor binding to the plasmepsin IV aspartic protease from Plasmodium falciparum. Biochemistry 2006 0.78
46 Computational study of the influence of solvent on (16)O/(18)O equilibrium isotope effects in phosphate deprotonation reactions. J Am Chem Soc 2002 0.77
47 Does glutamine methylation affect the intrinsic conformation of the universally conserved GGQ motif in ribosomal release factors? Biochemistry 2009 0.77
48 alpha-Substituted norstatines as the transition-state mimic in inhibitors of multiple digestive vacuole malaria aspartic proteases. Bioorg Med Chem 2009 0.77
49 Synthesis of malarial plasmepsin inhibitors and prediction of binding modes by molecular dynamics simulations. J Med Chem 2005 0.77
50 Comparative analysis of putative agonist-binding modes in the human A1 adenosine receptor. Chembiochem 2004 0.76
51 Mutagenesis and computational modeling of human G-protein-coupled receptor Y2 for neuropeptide Y and peptide YY. Biochemistry 2013 0.76
52 Design, synthesis, and computational affinity prediction of ester soft drugs as inhibitors of dihydrofolate reductase from Pneumocystis carinii. Eur J Pharm Sci 2004 0.75
53 Molecular dynamics study of heparin based coatings. Biomaterials 2008 0.75