PubRank

F Javier Luque

Author PubWeight™ 87.63‹?›

Top papers

Rank Title Journal Year PubWeight™‹?›
1 Dynamics of B-DNA on the microsecond time scale. J Am Chem Soc 2007 1.78
2 Theoretical methods for the simulation of nucleic acids. Chem Soc Rev 2003 1.77
3 Towards a molecular dynamics consensus view of B-DNA flexibility. Nucleic Acids Res 2008 1.56
4 The relative flexibility of B-DNA and A-RNA duplexes: database analysis. Nucleic Acids Res 2004 1.52
5 Binding site detection and druggability index from first principles. J Med Chem 2009 1.49
6 Nature of base stacking: reference quantum-chemical stacking energies in ten unique B-DNA base-pair steps. Chemistry 2006 1.46
7 MDpocket: open-source cavity detection and characterization on molecular dynamics trajectories. Bioinformatics 2011 1.44
8 Frontiers in molecular dynamics simulations of DNA. Acc Chem Res 2011 1.38
9 Structure, recognition properties, and flexibility of the DNA.RNA hybrid. J Am Chem Soc 2005 1.26
10 The structure and dynamics of DNA in the gas phase. J Am Chem Soc 2003 1.13
11 SAR and 3D-QSAR studies on thiadiazolidinone derivatives: exploration of structural requirements for glycogen synthase kinase 3 inhibitors. J Med Chem 2005 1.11
12 Toward Improved Description of DNA Backbone: Revisiting Epsilon and Zeta Torsion Force Field Parameters. J Chem Theory Comput 2013 1.09
13 G-quadruplexes can maintain their structure in the gas phase. J Am Chem Soc 2006 1.09
14 Theoretical study of a new DNA structure: the antiparallel Hoogsteen duplex. J Am Chem Soc 2003 1.06
15 Ligand-induced dynamical regulation of NO conversion in Mycobacterium tuberculosis truncated hemoglobin-N. Proteins 2006 1.06
16 Design, synthesis, and biological evaluation of dual binding site acetylcholinesterase inhibitors: new disease-modifying agents for Alzheimer's disease. J Med Chem 2005 1.05
17 Novel donepezil-based inhibitors of acetyl- and butyrylcholinesterase and acetylcholinesterase-induced beta-amyloid aggregation. J Med Chem 2008 1.03
18 Pyrano[3,2-c]quinoline-6-chlorotacrine hybrids as a novel family of acetylcholinesterase- and beta-amyloid-directed anti-Alzheimer compounds. J Med Chem 2009 1.01
19 Exploring the size limit of templates for inhibitors of the M2 ion channel of influenza A virus. J Med Chem 2011 1.00
20 Nature of minor-groove binders-DNA complexes in the gas phase. J Am Chem Soc 2005 1.00
21 Are the hydrogen bonds of RNA (AU) stronger than those of DNA (AT)? A quantum mechanics study. Chemistry 2005 0.99
22 Theoretical study of the truncated hemoglobin HbN: exploring the molecular basis of the NO detoxification mechanism. J Am Chem Soc 2005 0.99
23 Hoogsteen-based parallel-stranded duplexes of DNA. Effect of 8-amino-purine derivatives. J Am Chem Soc 2002 0.99
24 Shielded hydrogen bonds as structural determinants of binding kinetics: application in drug design. J Am Chem Soc 2011 0.97
25 A microscopic study of the deoxyhemoglobin-catalyzed generation of nitric oxide from nitrite anion. Biochemistry 2008 0.96
26 Protein flexibility and ligand recognition: challenges for molecular modeling. Curr Top Med Chem 2011 0.96
27 Geometrical and electronic structure variability of the sugar-phosphate backbone in nucleic acids. J Phys Chem B 2008 0.93
28 Toward accurate relative energy predictions of the bioactive conformation of drugs. J Comput Chem 2009 0.91
29 Switching reversibility to irreversibility in glycogen synthase kinase 3 inhibitors: clues for specific design of new compounds. J Med Chem 2011 0.90
30 Theoretical analysis of antisense duplexes: determinants of the RNase H susceptibility. J Am Chem Soc 2008 0.90
31 Electrostatic component of solvation: comparison of SCRF continuum models. J Comput Chem 2003 0.90
32 Dynamical regulation of ligand migration by a gate-opening molecular switch in truncated hemoglobin-N from Mycobacterium tuberculosis. J Am Chem Soc 2007 0.90
33 Synthesis, biological evaluation, and molecular modeling of donepezil and N-[(5-(benzyloxy)-1-methyl-1H-indol-2-yl)methyl]-N-methylprop-2-yn-1-amine hybrids as new multipotent cholinesterase/monoamine oxidase inhibitors for the treatment of Alzheimer's disease. J Med Chem 2011 0.89
34 Mechanism of product release in NO detoxification from Mycobacterium tuberculosis truncated hemoglobin N. J Am Chem Soc 2008 0.88
35 Role of Pre-A motif in nitric oxide scavenging by truncated hemoglobin, HbN, of Mycobacterium tuberculosis. J Biol Chem 2009 0.88
36 Tacrine-based dual binding site acetylcholinesterase inhibitors as potential disease-modifying anti-Alzheimer drug candidates. Chem Biol Interact 2010 0.88
37 Induction effects in metal cation-benzene complexes. Phys Chem Chem Phys 2008 0.88
38 Theoretical studies on the inhibition mechanism of cyclooxygenase-2. Is there a unique recognition site? J Med Chem 2003 0.87
39 Synthesis, structural analysis, and biological evaluation of thioxoquinazoline derivatives as phosphodiesterase 7 inhibitors. ChemMedChem 2009 0.87
40 On the performance of continuum solvation methods. A comment on "Universal approaches to solvation modeling". Acc Chem Res 2009 0.87
41 Theoretical study of anion binding to calix[4]pyrrole: the effects of solvent, fluorine substitution, cosolute, and water traces. J Am Chem Soc 2002 0.87
42 Nitric oxide reactivity with globins as investigated through computer simulation. Methods Enzymol 2008 0.87
43 The impact of monovalent ion force field model in nucleic acids simulations. Phys Chem Chem Phys 2009 0.87
44 Theoretical study of alkyl-pi and aryl-pi interactions. Reconciling theory and experiment. J Org Chem 2002 0.87
45 Role of heme distortion on oxygen affinity in heme proteins: the protoglobin case. J Phys Chem B 2010 0.86
46 Ligand migration in Methanosarcina acetivorans protoglobin: effects of ligand binding and dimeric assembly. J Phys Chem B 2011 0.84
47 Role of stacking interactions in the binding sequence preferences of DNA bis-intercalators: insight from thermodynamic integration free energy simulations. Nucleic Acids Res 2005 0.84
48 Hydrophobic similarity between molecules: a MST-based hydrophobic similarity index. J Comput Chem 2002 0.83
49 Structural determinants of ligand migration in Mycobacterium tuberculosis truncated hemoglobin O. Proteins 2008 0.83
50 Data mining of molecular dynamics trajectories of nucleic acids. J Biomol Struct Dyn 2006 0.83
51 MST continuum study of the hydration free energies of monovalent ionic species. J Phys Chem B 2005 0.82
52 Huprine-tacrine heterodimers as anti-amyloidogenic compounds of potential interest against Alzheimer's and prion diseases. J Med Chem 2012 0.82
53 Partition of protein solvation into group contributions from molecular dynamics simulations. Proteins 2005 0.82
54 Unique tautomeric properties of isoguanine. J Am Chem Soc 2004 0.81
55 Conjugate additions to phenylglycinol-derived unsaturated delta-lactams. Enantioselective synthesis of uleine alkaloids. J Org Chem 2004 0.81
56 Linear response theory: an alternative to PB and GB methods for the analysis of molecular dynamics trajectories? Proteins 2004 0.81
57 Structural plasticity and functional implications of internal cavities in distal mutants of type 1 non-symbiotic hemoglobin AHb1 from Arabidopsis thaliana. J Phys Chem B 2009 0.81
58 Exploring the dynamics of calix[4]pyrrole: effect of solvent and fluorine substitution. Chemistry 2007 0.81
59 Synthesis and multitarget biological profiling of a novel family of rhein derivatives as disease-modifying anti-Alzheimer agents. J Med Chem 2014 0.81
60 Dispersion and repulsion contributions to the solvation free energy: comparison of quantum mechanical and classical approaches in the polarizable continuum model. J Comput Chem 2006 0.80
61 CO rebinding kinetics and molecular dynamics simulations highlight dynamic regulation of internal cavities in human cytoglobin. PLoS One 2013 0.80
62 New tacrine-dihydropyridine hybrids that inhibit acetylcholinesterase, calcium entry, and exhibit neuroprotection properties. Bioorg Med Chem 2008 0.80
63 Unraveling the molecular basis for ligand binding in truncated hemoglobins: the trHbO Bacillus subtilis case. Proteins 2010 0.80
64 Molecular simulation methods in drug discovery: a prospective outlook. J Comput Aided Mol Des 2011 0.80
65 Role of the distal hydrogen-bonding network in regulating oxygen affinity in the truncated hemoglobin III from Campylobacter jejuni. Biochemistry 2011 0.80
66 Novel huprine derivatives with inhibitory activity toward β-amyloid aggregation and formation as disease-modifying anti-Alzheimer drug candidates. ChemMedChem 2010 0.80
67 Kinetics and computational studies of ligand migration in nitrophorin 7 and its Δ1-3 mutant. Biochim Biophys Acta 2013 0.80
68 Benzoderivatives of nucleic acid bases as modified DNA building blocks. J Phys Chem A 2006 0.79
69 Continuum and discrete calculation of fractional contributions to solvation free energy. J Comput Chem 2003 0.79
70 Ligand migration through hemeprotein cavities: insights from laser flash photolysis and molecular dynamics simulations. Phys Chem Chem Phys 2013 0.79
71 Assessing the accuracy and performance of implicit solvent models for drug molecules: conformational ensemble approaches. J Phys Chem B 2013 0.79
72 On the origin of the stereoselectivity in the alkylation of oxazolopiperidone enolates. J Am Chem Soc 2006 0.79
73 Performance of the IEF-MST solvation continuum model in the SAMPL2 blind test prediction of hydration and tautomerization free energies. J Comput Aided Mol Des 2010 0.79
74 Tacripyrines, the first tacrine-dihydropyridine hybrids, as multitarget-directed ligands for the treatment of Alzheimer's disease. J Med Chem 2009 0.78
75 Structure-directed reversion in the pi-facial stereoselective alkylation of chiral bicyclic lactams. J Org Chem 2008 0.78
76 Energy decomposition in molecular complexes: implications for the treatment of polarization in molecular simulations. J Comput Chem 2003 0.78
77 Dynamical treatment of charge transfer through duplex nucleic acids containing modified adenines. ACS Nano 2013 0.77
78 Role of PheE15 gate in ligand entry and nitric oxide detoxification function of mycobacterium tuberculosis truncated hemoglobin N. PLoS One 2012 0.77
79 Boron-based dipolar multicomponent reactions: simple generation of substituted aziridines, oxazolidines and pyrrolidines. Chemistry 2010 0.77
80 Molecular dynamics study of 2rotaxanes: influence of solvation and cation on co-conformation. J Org Chem 2003 0.77
81 Enhanced reactivity of Lys182 explains the limited efficacy of biogenic amines in preventing the inactivation of glucose-6-phosphate dehydrogenase by methylglyoxal. Bioorg Med Chem 2011 0.77
82 Local aromaticity in natural nucleobases and their size-expanded benzo-fused derivatives. J Phys Chem A 2006 0.77
83 Molecular modelling approaches to the design of acetylcholinesterase inhibitors: new challenges for the treatment of Alzheimer's disease. Curr Pharm Des 2004 0.77
84 A fast method for the determination of fractional contributions to solvation in proteins. Protein Sci 2006 0.77
85 Hydrophobic molecular similarity from MST fractional contributions to the octanol/water partition coefficient. J Comput Aided Mol Des 2005 0.77
86 Theoretical study of the Hoogsteen-Watson-Crick junctions in DNA. Biophys J 2005 0.77
87 Structural determinants of the multifunctional profile of dual binding site acetylcholinesterase inhibitors as anti-Alzheimer agents. Curr Pharm Des 2010 0.77
88 Evidence for a new binding mode to GSK-3: allosteric regulation by the marine compound palinurin. Eur J Med Chem 2012 0.76
89 Extension of the MST continuum solvation model to the RM1 semiempirical Hamiltonian. J Comput Chem 2008 0.76
90 Performance of the IEF-MST solvation continuum model in a blind test prediction of hydration free energies. J Phys Chem B 2009 0.76
91 Synthesis, biological evaluation and molecular modelling of diversely functionalized heterocyclic derivatives as inhibitors of acetylcholinesterase/butyrylcholinesterase and modulators of Ca2+ channels and nicotinic receptors. Bioorg Med Chem 2004 0.76
92 Histidine E7 dynamics modulates ligand exchange between distal pocket and solvent in AHb1 from Arabidopsis thaliana. J Phys Chem B 2011 0.76
93 Exploration of forbidden Povarov processes as a source of unexpected reactivity: a multicomponent Mannich-Ritter transformation. Angew Chem Int Ed Engl 2012 0.76
94 Polarizable intermolecular potentials for water and benzene interacting with halide and metal ions. J Chem Theory Comput 2009 0.76
95 Modulation of binding strength in several classes of active site inhibitors of acetylcholinesterase studied by comparative binding energy analysis. J Med Chem 2004 0.76
96 Structural analysis in nonsymbiotic hemoglobins: what can we learn from inner cavities? Plant Sci 2011 0.76
97 Assessing the suitability of the multilevel strategy for the conformational analysis of small ligands. J Phys Chem B 2014 0.75
98 Towards a tunable tautomeric switch in azobenzene biomimetics: implications for the binding affinity of 2-(4'-hydroxyphenylazo)benzoic acid to streptavidin. Chemistry 2008 0.75
99 Reactivity versus steric effects in fluorinated ketones as esterase inhibitors: a quantum mechanical and molecular dynamics study. J Mol Model 2010 0.75
100 Fast estimation of hydrogen-bonding donor and acceptor propensities: a GMIPp study. J Comput Aided Mol Des 2003 0.75
101 The DNA-forming properties of 6-selenoguanine. Phys Chem Chem Phys 2013 0.75
102 Molecular modeling of class I and II alleles of the major histocompatibility complex in Salmo salar. J Comput Aided Mol Des 2010 0.75
103 Comparative analysis of inner cavities and ligand migration in non-symbiotic AHb1 and AHb2. Biochim Biophys Acta 2013 0.75
104 Evolution of a multicomponent system: computational and mechanistic studies on the chemo- and stereoselectivity of a divergent process. Chemistry 2013 0.75
105 First asymmetric cascade reaction catalysed by chiral primary aminoalcohols. Org Biomol Chem 2011 0.75
106 Unique tautomeric and recognition properties of thioketothymines? J Am Chem Soc 2009 0.75
107 Wild daffodils of the section Ganymedes from the Iberian Peninsula as a source of mesembrane alkaloids. Phytochemistry 2013 0.75
108 Ab initio study of naphtho-homologated DNA bases. J Phys Chem B 2008 0.75
109 Protein dynamics: experimental and computational approaches. Biochim Biophys Acta 2011 0.75
110 Aniline-based inhibitors of influenza H1N1 virus acting on hemagglutinin-mediated fusion. J Med Chem 2017 0.75
111 Structural and energetic study of cation-π-cation interactions in proteins. Phys Chem Chem Phys 2017 0.75
112 First diastereoselective [3 + 2] cycloaddition reaction of diethyl isocyanomethylphosphonate and maleimides. Org Biomol Chem 2013 0.75
113 Structural, dynamical, and electronic transport properties of modified DNA duplexes containing size-expanded nucleobases. J Phys Chem A 2011 0.75
114 Ab initio study of the structural, tautomeric, pairing, and electronic properties of seleno-derivatives of thymine. J Phys Chem B 2009 0.75