| Year |
Citation |
Score |
| 2020 |
Roda S, Santiago G, Guallar V. Mapping enzyme-substrate interactions: its potential to study the mechanism of enzymes. Advances in Protein Chemistry and Structural Biology. 122: 1-31. PMID 32951809 DOI: 10.1016/Bs.Apcsb.2020.06.001 |
0.347 |
|
| 2020 |
Amengual-Rigo P, Fernández-Recio J, Guallar V. UEP: an open-source and fast classifier for predicting the impact of mutations in protein-protein complexes. Bioinformatics (Oxford, England). PMID 32761082 DOI: 10.1093/Bioinformatics/Btaa708 |
0.334 |
|
| 2020 |
Gilabert JF, Gracia Carmona O, Hogner A, Guallar V. Combining Monte Carlo and molecular dynamics simulations for enhanced binding free energy estimation through Markov State Models. Journal of Chemical Information and Modeling. PMID 32644807 DOI: 10.1021/Acs.Jcim.0C00406 |
0.383 |
|
| 2020 |
Perez C, Soler D, Soliva R, Guallar V. FragPELE: Dynamic Ligand Growing within a Binding Site. A Novel Tool for Hit-To-Lead Drug Design. Journal of Chemical Information and Modeling. PMID 32027130 DOI: 10.1021/Acs.Jcim.9B00938 |
0.387 |
|
| 2020 |
Gentil S, Rousselot-Pailley P, Sancho F, Robert V, Mekmouche Y, Guallar V, Tron T, Le Goff A. Efficiency of site-specific clicked laccase-carbon nanotubes biocathodes towards O2 reduction. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 31999372 DOI: 10.1002/Chem.201905234 |
0.307 |
|
| 2020 |
Díaz L, Soler D, Tresadern G, Buyck C, Perez-Benito L, Saen-Oon S, Guallar V, Soliva R. Monte Carlo simulations using PELE to identify a protein–protein inhibitor binding site and pose Rsc Advances. 10: 7058-7064. DOI: 10.1039/D0Ra01127D |
0.322 |
|
| 2019 |
Saen-Oon S, Lozoya E, Segarra V, Guallar V, Soliva R. Atomistic simulations shed new light on the activation mechanisms of RORγ and classify it as Type III nuclear hormone receptor regarding ligand-binding paths. Scientific Reports. 9: 17249. PMID 31754232 DOI: 10.1038/S41598-019-52319-X |
0.376 |
|
| 2019 |
Viña-Gonzalez J, Martinez AT, Guallar V, Alcalde M. Sequential oxidation of 5-hydroxymethylfurfural to furan-2,5-dicarboxylic acid by an evolved aryl-alcohol oxidase. Biochimica Et Biophysica Acta. Proteins and Proteomics. 140293. PMID 31676448 DOI: 10.1016/J.Bbapap.2019.140293 |
0.338 |
|
| 2019 |
Gilabert JF, Grebner C, Soler D, Lecina D, Municoy M, Gracia OG, Soliva R, Packer MJ, Hughes SJ, Tyrchan C, Hogner A, Guallar V. PELE-MSM: a Monte Carlo based protocol for the estimation of absolute binding free energies. Journal of Chemical Theory and Computation. PMID 31589430 DOI: 10.1021/Acs.Jctc.9B00753 |
0.383 |
|
| 2019 |
de Salas F, Cañadas R, Santiago G, Virseda-Jerez A, Vind J, Gentili P, Martínez AT, Guallar V, Muñoz IG, Camarero S. Structural and biochemical insights into an engineered high-redox potential laccase overproduced in Aspergillus. International Journal of Biological Macromolecules. PMID 31505206 DOI: 10.1016/J.Ijbiomac.2019.09.052 |
0.373 |
|
| 2019 |
Carro J, González-Benjumea A, Fernández-Fueyo E, Aranda C, Guallar V, Gutiérrez A, Martínez AT. Modulating Fatty Acid Epoxidation vs Hydroxylation in a Fungal Peroxygenase Acs Catalysis. 9: 6234-6242. DOI: 10.1021/Acscatal.9B01454 |
0.338 |
|
| 2019 |
Mateljak I, Monza E, Lucas MF, Guallar V, Aleksejeva O, Ludwig R, Leech D, Shleev S, Alcalde M. Increasing Redox Potential, Redox Mediator Activity, and Stability in a Fungal Laccase by Computer-Guided Mutagenesis and Directed Evolution Acs Catalysis. 9: 4561-4572. DOI: 10.1021/Acscatal.9B00531 |
0.354 |
|
| 2018 |
Liu Q, Beyraghdar Kashkooli A, Manzano D, Pateraki I, Richard L, Kolkman P, Lucas MF, Guallar V, de Vos RCH, Franssen MCR, van der Krol A, Bouwmeester H. Kauniolide synthase is a P450 with unusual hydroxylation and cyclization-elimination activity. Nature Communications. 9: 4657. PMID 30405138 DOI: 10.1038/S41467-018-06565-8 |
0.309 |
|
| 2018 |
Khersonsky O, Lipsh R, Avizemer Z, Ashani Y, Goldsmith M, Leader H, Dym O, Rogotner S, Trudeau DL, Prilusky J, Amengual-Rigo P, Guallar V, Tawfik DS, Fleishman SJ. Automated Design of Efficient and Functionally Diverse Enzyme Repertoires. Molecular Cell. PMID 30270109 DOI: 10.1016/J.Molcel.2018.08.033 |
0.312 |
|
| 2018 |
Kotev M, Pascual R, Almansa C, Guallar V, Soliva R. Pushing the Limits of Computational Structure-Based Drug Design with a Cryo-EM Structure: The Ca Channel α2δ-1 Subunit as a Test Case. Journal of Chemical Information and Modeling. PMID 30053380 DOI: 10.1021/Acs.Jcim.8B00347 |
0.342 |
|
| 2018 |
Carro J, Amengual-Rigo P, Sancho F, Medina M, Guallar V, Ferreira P, Martínez AT. Multiple implications of an active site phenylalanine in the catalysis of aryl-alcohol oxidase. Scientific Reports. 8: 8121. PMID 29802285 DOI: 10.1038/S41598-018-26445-X |
0.394 |
|
| 2018 |
Santiago G, Martínez-Martínez M, Alonso S, Bargiela R, Coscolín C, Golyshin PN, Guallar V, Ferrer M. Rational Engineering of Multiple Active Sites in an Ester Hydrolase. Biochemistry. PMID 29600855 DOI: 10.1021/Acs.Biochem.8B00274 |
0.391 |
|
| 2018 |
Vázquez P, Hermosilla P, Guallar V, Estrada J, Vinacua A. Visual Analysis of protein-ligand interactions Computer Graphics Forum. 37: 391-402. DOI: 10.1111/Cgf.13428 |
0.354 |
|
| 2018 |
Fernández-Fueyo E, Davó-Siguero I, Almendral D, Linde D, Baratto MC, Pogni R, Romero A, Guallar V, Martínez AT. Description of a Non-Canonical Mn(II)-Oxidation Site in Peroxidases Acs Catalysis. 8: 8386-8395. DOI: 10.1021/Acscatal.8B02306 |
0.365 |
|
| 2018 |
Iglesias J, Saen-oon S, Soliva R, Guallar V. Computational structure-based drug design: Predicting target flexibility Wiley Interdisciplinary Reviews: Computational Molecular Science. 8: e1367. DOI: 10.1002/Wcms.1367 |
0.302 |
|
| 2017 |
Robert V, Monza E, Tarrago L, Sancho F, De Falco A, Schneider L, Npetgat Ngoutane E, Mekmouche Y, Pailley PR, Simaan AJ, Guallar V, Tron T. Probing the Surface of a Laccase for Clues towards the Design of Chemo-Enzymatic Catalysts. Chempluschem. 82: 607-614. PMID 31961583 DOI: 10.1002/Cplu.201700030 |
0.328 |
|
| 2017 |
Martínez-Martínez M, Coscolín C, Santiago G, Chow J, Stogios PJ, Bargiela R, Gertler C, Navarro-Fernández J, Bollinger A, Thies S, Méndez-García C, Popovic A, Brown G, Chernikova TN, García-Moyano A, ... ... Guallar V, et al. Determinants and prediction of esterase substrate promiscuity patterns. Acs Chemical Biology. PMID 29182315 DOI: 10.1021/Acschembio.7B00996 |
0.356 |
|
| 2017 |
Gygli G, Lucas MF, Guallar V, van Berkel WJH. The ins and outs of vanillyl alcohol oxidase: Identification of ligand migration paths. Plos Computational Biology. 13: e1005787. PMID 28985219 DOI: 10.1371/Journal.Pcbi.1005787 |
0.413 |
|
| 2017 |
Lecina D, Gilabert JF, Guallar V. Adaptive simulations, towards interactive protein-ligand modeling. Scientific Reports. 7: 8466. PMID 28814780 DOI: 10.1038/S41598-017-08445-5 |
0.419 |
|
| 2017 |
Kotev M, Manuel-Manresa P, Hernando E, Soto-Cerrato V, Orozco M, Quesada R, Perez-Tomas R, Guallar V. Inhibition of Human Enhancer of Zeste Homolog 2 (EZH2) with Tambjamine Analogs. Journal of Chemical Information and Modeling. PMID 28763207 DOI: 10.1021/Acs.Jcim.7B00178 |
0.321 |
|
| 2017 |
Martínez AT, Ruiz-Dueñas FJ, Camarero S, Serrano A, Linde D, Lund H, Vind J, Tovborg M, Herold-Majumdar OM, Hofrichter M, Liers C, Ullrich R, Scheibner K, Sannia G, Piscitelli A, ... ... Guallar V, et al. Oxidoreductases on their way to industrial biotransformations. Biotechnology Advances. PMID 28624475 DOI: 10.1016/J.Biotechadv.2017.06.003 |
0.382 |
|
| 2017 |
Acebes S, Ruiz-Dueñas FJ, Toubes M, Saez-Jimenez V, Perez-Boada M, Lucas MF, Martínez AT, Guallar V. Mapping the Long-Range Electron Transfer Route in Ligninolytic Peroxidases. The Journal of Physical Chemistry. B. PMID 28375014 DOI: 10.1021/Acs.Jpcb.7B00835 |
0.358 |
|
| 2017 |
Grebner C, Lecina D, Gil V, Ulander J, Hansson P, Dellsen A, Tyrchan C, Edman K, Hogner A, Guallar V. Exploring Binding Mechanisms in Nuclear Hormone Receptors by Monte Carlo and X-ray-derived Motions. Biophysical Journal. 112: 1147-1156. PMID 28355542 DOI: 10.1016/J.Bpj.2017.02.004 |
0.356 |
|
| 2017 |
Lucas MF, Monza E, Jørgensen LJ, Ernst HA, Piontek K, Bjerrum MJ, Martínez AT, Camarero S, Guallar V. Simulating substrate recognition and oxidation in laccases: from description to design. Journal of Chemical Theory and Computation. PMID 28187256 DOI: 10.1021/Acs.Jctc.6B01158 |
0.36 |
|
| 2017 |
Hermosilla P, Estrada J, Guallar V, Ropinski T, Vinacua A, Vazquez PP. Physics-Based Visual Characterization of Molecular Interaction Forces. Ieee Transactions On Visualization and Computer Graphics. 23: 731-740. PMID 27875187 DOI: 10.1109/Tvcg.2016.2598825 |
0.349 |
|
| 2017 |
Giacobelli VG, Monza E, Fatima Lucas M, Pezzella C, Piscitelli A, Guallar V, Sannia G. Repurposing designed mutants: a valuable strategy for computer-aided laccase engineering – the case of POXA1b Catalysis Science & Technology. 7: 515-523. DOI: 10.1039/C6Cy02410F |
0.315 |
|
| 2016 |
Gil VA, Lecina D, Grebner C, Guallar V. Enhancing backbone sampling in Monte Carlo simulations using internal coordinates normal mode analysis. Bioorganic & Medicinal Chemistry. PMID 27436808 DOI: 10.1016/J.Bmc.2016.07.001 |
0.302 |
|
| 2016 |
Sáez-Jiménez V, Acebes S, Garcia-Ruiz E, Romero A, Guallar V, Alcalde M, Medrano FJ, Martínez AT, Ruiz-Dueñas FJ. Unveiling the basis of alkaline stability of an evolved versatile peroxidase. The Biochemical Journal. PMID 27118867 DOI: 10.1042/Bcj20160248 |
0.341 |
|
| 2016 |
López A, Herranz-Trillo F, Kotev M, Gairí M, Guallar V, Bernadó P, Millet O, Tarragó T, Giralt E. Active Site-Directed Inhibitors of Prolyl Oligopeptidase Abolishes its Conformational Dynamics. Chembiochem : a European Journal of Chemical Biology. PMID 26918396 DOI: 10.1002/Cbic.201600102 |
0.369 |
|
| 2016 |
Pardo I, Santiago G, Gentili P, Lucas F, Monza E, Medrano FJ, Galli C, Martínez AT, Guallar V, Camarero S. Re-designing the substrate binding pocket of laccase for enhanced oxidation of sinapic acid Catalysis Science & Technology. 6: 3900-3910. DOI: 10.1039/C5Cy01725D |
0.349 |
|
| 2016 |
Santiago G, de Salas F, Lucas MF, Monza E, Acebes S, Martinez ÁT, Camarero S, Guallar V. Computer-Aided Laccase Engineering: Toward Biological Oxidation of Arylamines Acs Catalysis. 6: 5415-5423. DOI: 10.1021/Acscatal.6B01460 |
0.356 |
|
| 2016 |
Acebes S, Fernandez-Fueyo E, Monza E, Lucas MF, Almendral D, Ruiz-Dueñas FJ, Lund H, Martinez AT, Guallar V. Rational Enzyme Engineering Through Biophysical and Biochemical Modeling Acs Catalysis. 6: 1624-1629. DOI: 10.1021/Acscatal.6B00028 |
0.417 |
|
| 2016 |
Hermosilla P, Guallar V, Vinacua A, Vázquez PP. High quality illustrative effects for molecular rendering Computers and Graphics (Pergamon). 54: 113-120. DOI: 10.1016/J.Cag.2015.07.017 |
0.325 |
|
| 2015 |
Molina-Espeja P, Cañellas M, Plou FJ, Hofrichter M, Lucas F, Guallar V, Alcalde M. Synthesis of 1-Naphthol by a Natural Peroxygenase engineered by Directed Evolution. Chembiochem : a European Journal of Chemical Biology. PMID 26677801 DOI: 10.1002/Cbic.201500493 |
0.331 |
|
| 2015 |
Cabeza de Vaca I, Lucas MF, Guallar V. New Monte Carlo Based Technique To Study DNA-Ligand Interactions. Journal of Chemical Theory and Computation. 11: 5598-605. PMID 26642982 DOI: 10.1021/Acs.Jctc.5B00838 |
0.336 |
|
| 2015 |
Edman K, Hosseini A, Bjursell MK, Aagaard A, Wissler L, Gunnarsson A, Kaminski T, Köhler C, Bäckström S, Jensen TJ, Cavallin A, Karlsson U, Nilsson E, Lecina D, Takahashi R, ... ... Guallar V, et al. Ligand Binding Mechanism in Steroid Receptors: From Conserved Plasticity to Differential Evolutionary Constraints. Structure (London, England : 1993). PMID 26602186 DOI: 10.1016/J.Str.2015.09.012 |
0.352 |
|
| 2015 |
Kopecna J, Cabeza de Vaca I, Adams NB, Davison PA, Brindley AA, Hunter CN, Guallar V, Sobotka R. Porphyrin Binding to Gun4 protein, Facilitated by a Flexible Loop, Controls Metabolite Flow through the Chlorophyll Biosynthetic Pathway. The Journal of Biological Chemistry. PMID 26446792 DOI: 10.1074/Jbc.M115.664987 |
0.399 |
|
| 2015 |
Saen-Oon S, Cabeza de Vaca I, Masone D, Medina M, Guallar V. A theoretical multiscale treatment of protein-protein electron transfer: The ferredoxin/ferredoxin-NADP(+) reductase and flavodoxin/ferredoxin-NADP(+) reductase systems. Biochimica Et Biophysica Acta. 1847: 1530-8. PMID 26385068 DOI: 10.1016/J.Bbabio.2015.09.002 |
0.379 |
|
| 2015 |
Giannotti MI, Cabeza de Vaca I, Artés JM, Sanz F, Guallar V, Gorostiza P. Direct Measurement of the Nanomechanical Stability of a Redox Protein Active Site and Its Dependence upon Metal Binding. The Journal of Physical Chemistry. B. 119: 12050-8. PMID 26305718 DOI: 10.1021/Acs.Jpcb.5B06382 |
0.373 |
|
| 2015 |
Monza E, Lucas MF, Camarero S, Alejaldre LC, Martínez AT, Guallar V. Insights into Laccase Engineering from Molecular Simulations: Toward a Binding-Focused Strategy. The Journal of Physical Chemistry Letters. 6: 1447-53. PMID 26263150 DOI: 10.1021/Acs.Jpclett.5B00225 |
0.396 |
|
| 2015 |
Sáez-Jiménez V, Acebes S, Guallar V, Martínez AT, Ruiz-Dueñas FJ. Improving the oxidative stability of a high redox potential fungal peroxidase by rational design. Plos One. 10: e0124750. PMID 25923713 DOI: 10.1371/Journal.Pone.0124750 |
0.324 |
|
| 2015 |
Babot ED, Del Río JC, Cañellas M, Sancho F, Lucas F, Guallar V, Kalum L, Lund H, Gröbe G, Scheibner K, Ullrich R, Hofrichter M, Martínez AT, Gutiérrez A. Steroid hydroxylation by basidiomycete peroxygenases: a combined experimental and computational study. Applied and Environmental Microbiology. 81: 4130-42. PMID 25862224 DOI: 10.1128/Aem.00660-15 |
0.369 |
|
| 2015 |
Ferreira P, Hernández-Ortega A, Lucas F, Carro J, Herguedas B, Borrelli KW, Guallar V, Martínez AT, Medina M. Aromatic stacking interactions govern catalysis in aryl-alcohol oxidase. The Febs Journal. PMID 25639975 DOI: 10.1111/Febs.13221 |
0.724 |
|
| 2015 |
Linde D, Ruiz-Dueñas FJ, Fernández-Fueyo E, Guallar V, Hammel KE, Pogni R, Martínez AT. Basidiomycete DyPs: Genomic diversity, structural-functional aspects, reaction mechanism and environmental significance. Archives of Biochemistry and Biophysics. 574: 66-74. PMID 25637654 DOI: 10.1016/J.Abb.2015.01.018 |
0.376 |
|
| 2015 |
Kotev M, Lecina D, Tarragó T, Giralt E, Guallar V. Unveiling prolyl oligopeptidase ligand migration by comprehensive computational techniques. Biophysical Journal. 108: 116-25. PMID 25564858 DOI: 10.1016/J.Bpj.2014.11.3453 |
0.42 |
|
| 2015 |
Linde D, Pogni R, Cañellas M, Lucas F, Guallar V, Baratto MC, Sinicropi A, Sáez-Jiménez V, CoscolÃn C, Romero A, Medrano FJ, Ruiz-Dueñas FJ, MartÃnez AT. Catalytic surface radical in dye-decolorizing peroxidase: a computational, spectroscopic and site-directed mutagenesis study. The Biochemical Journal. 466: 253-62. PMID 25495127 DOI: 10.1042/Bj20141211 |
0.414 |
|
| 2015 |
Hosseini A, Brouk M, Lucas MF, Glaser F, Fishman A, Guallar V. Atomic picture of ligand migration in toluene 4-monooxygenase. The Journal of Physical Chemistry. B. 119: 671-8. PMID 24798294 DOI: 10.1021/Jp502509A |
0.34 |
|
| 2014 |
Takahashi R, Gil VA, Guallar V. Monte Carlo Free Ligand Diffusion with Markov State Model Analysis and Absolute Binding Free Energy Calculations. Journal of Chemical Theory and Computation. 10: 282-8. PMID 26579911 DOI: 10.1021/Ct400678G |
0.398 |
|
| 2014 |
Fernández-Fueyo E, Acebes S, Ruiz-Dueñas FJ, Martínez MJ, Romero A, Medrano FJ, Guallar V, Martínez AT. Structural implications of the C-terminal tail in the catalytic and stability properties of manganese peroxidases from ligninolytic fungi. Acta Crystallographica. Section D, Biological Crystallography. 70: 3253-65. PMID 25478843 DOI: 10.1107/S1399004714022755 |
0.332 |
|
| 2014 |
Andreotti G, Cabeza de Vaca I, Poziello A, Monti MC, Guallar V, Cubellis MV. Conformational response to ligand binding in phosphomannomutase2: insights into inborn glycosylation disorder. The Journal of Biological Chemistry. 289: 34900-10. PMID 25324542 DOI: 10.1074/Jbc.M114.586362 |
0.383 |
|
| 2014 |
Saen-Oon S, Lee SG, Jez JM, Guallar V. An alternative mechanism for the methylation of phosphoethanolamine catalyzed by Plasmodium falciparum phosphoethanolamine methyltransferase. The Journal of Biological Chemistry. 289: 33815-25. PMID 25288796 DOI: 10.1074/Jbc.M114.611319 |
0.342 |
|
| 2014 |
Esteban-Martín S, Fenwick RB, Ådén J, Cossins B, Bertoncini CW, Guallar V, Wolf-Watz M, Salvatella X. Correlated inter-domain motions in adenylate kinase. Plos Computational Biology. 10: e1003721. PMID 25078441 DOI: 10.1371/Journal.Pcbi.1003721 |
0.32 |
|
| 2014 |
Lucas MF, Cabeza de Vaca I, Takahashi R, Rubio-Martínez J, Guallar V. Atomic level rendering of DNA-drug encounter. Biophysical Journal. 106: 421-9. PMID 24461017 DOI: 10.1016/J.Bpj.2013.11.4494 |
0.354 |
|
| 2013 |
Saen-Oon S, Lucas MF, Guallar V. Electron transfer in proteins: theory, applications and future perspectives. Physical Chemistry Chemical Physics : Pccp. 15: 15271-85. PMID 23936901 DOI: 10.1039/C3Cp50484K |
0.327 |
|
| 2013 |
Madadkar-Sobhani A, Guallar V. PELE web server: atomistic study of biomolecular systems at your fingertips. Nucleic Acids Research. 41: W322-8. PMID 23729469 DOI: 10.1093/Nar/Gkt454 |
0.369 |
|
| 2013 |
Spyrakis F, Lucas F, Bidon-Chanal A, Viappiani C, Guallar V, Luque FJ. Comparative analysis of inner cavities and ligand migration in non-symbiotic AHb1 and AHb2. Biochimica Et Biophysica Acta. 1834: 1957-67. PMID 23583621 DOI: 10.1016/J.Bbapap.2013.04.003 |
0.418 |
|
| 2013 |
Wallrapp FH, Voityuk AA, Guallar V. In-silico assessment of protein-protein electron transfer. a case study: cytochrome c peroxidase--cytochrome c. Plos Computational Biology. 9: e1002990. PMID 23555224 DOI: 10.1371/Journal.Pcbi.1002990 |
0.38 |
|
| 2013 |
Miki Y, Pogni R, Acebes S, Lucas F, Fernández-Fueyo E, Baratto MC, Fernández MI, de los RÃos V, Ruiz-Dueñas FJ, Sinicropi A, Basosi R, Hammel KE, Guallar V, MartÃnez AT. Formation of a tyrosine adduct involved in lignin degradation by Trametopsis cervina lignin peroxidase: a novel peroxidase activation mechanism. The Biochemical Journal. 452: 575-84. PMID 23548202 DOI: 10.1042/Bj20130251 |
0.377 |
|
| 2013 |
Hosseini A, Espona-Fiedler M, Soto-Cerrato V, Quesada R, Pérez-Tomás R, Guallar V. Molecular Interactions of Prodiginines with the BH3 Domain of Anti-Apoptotic Bcl-2 Family Members Plos One. 8. PMID 23460874 DOI: 10.1371/Journal.Pone.0057562 |
0.318 |
|
| 2013 |
Lucas MF, Guallar V. Single vs. multiple ligand pathways in globins: a computational view. Biochimica Et Biophysica Acta. 1834: 1739-43. PMID 23388390 DOI: 10.1016/J.Bbapap.2013.01.035 |
0.396 |
|
| 2012 |
Cossins BP, Hosseini A, Guallar V. Exploration of Protein Conformational Change with PELE and Meta-Dynamics. Journal of Chemical Theory and Computation. 8: 959-65. PMID 26593358 DOI: 10.1021/Ct200675G |
0.371 |
|
| 2012 |
Hernández-Ortega A, Lucas F, Ferreira P, Medina M, Guallar V, MartÃnez AT. Role of active site histidines in the two half-reactions of the aryl-alcohol oxidase catalytic cycle. Biochemistry. 51: 6595-608. PMID 22834786 DOI: 10.1021/Bi300505Z |
0.367 |
|
| 2012 |
Lucas MF, Guallar V. An atomistic view on human hemoglobin carbon monoxide migration processes. Biophysical Journal. 102: 887-96. PMID 22385860 DOI: 10.1016/J.Bpj.2012.01.011 |
0.351 |
|
| 2012 |
Yu MA, Egawa T, Shinzawa-Itoh K, Yoshikawa S, Guallar V, Yeh SR, Rousseau DL, Gerfen GJ. Two tyrosyl radicals stabilize high oxidation states in cytochrome C oxidase for efficient energy conservation and proton translocation. Journal of the American Chemical Society. 134: 4753-61. PMID 22296274 DOI: 10.1021/Ja210535W |
0.31 |
|
| 2012 |
Hernández-Ortega A, Ferreira P, Merino P, Medina M, Guallar V, Martínez AT. Stereoselective hydride transfer by aryl-alcohol oxidase, a member of the GMC superfamily. Chembiochem : a European Journal of Chemical Biology. 13: 427-35. PMID 22271643 DOI: 10.1002/Cbic.201100709 |
0.328 |
|
| 2012 |
Espona-Fiedler M, Soto-Cerrato V, Hosseini A, Lizcano JM, Guallar V, Quesada R, Gao T, Pérez-Tomás R. Identification of dual mTORC1 and mTORC2 inhibitors in melanoma cells: Prodigiosin vs. obatoclax Biochemical Pharmacology. 83: 489-496. PMID 22155350 DOI: 10.1016/J.Bcp.2011.11.027 |
0.305 |
|
| 2012 |
Masone D, Vaca IC, Pons C, Recio JF, Guallar V. H-bond network optimization in protein-protein complexes: are all-atom force field scores enough? Proteins. 80: 818-24. PMID 22113891 DOI: 10.1002/Prot.23239 |
0.313 |
|
| 2011 |
Hernández-Ortega A, Lucas F, Ferreira P, Medina M, Guallar V, MartÃnez AT. Modulating O2 reactivity in a fungal flavoenzyme: involvement of aryl-alcohol oxidase Phe-501 contiguous to catalytic histidine. The Journal of Biological Chemistry. 286: 41105-14. PMID 21940622 DOI: 10.1074/Jbc.M111.282467 |
0.331 |
|
| 2011 |
Cossins BP, Jacobson MP, Guallar V. A new view of the bacterial cytosol environment. Plos Computational Biology. 7: e1002066. PMID 21695225 DOI: 10.1371/Journal.Pcbi.1002066 |
0.356 |
|
| 2011 |
Lucas MF, Rousseau DL, Guallar V. Electron transfer pathways in cytochrome c oxidase. Biochimica Et Biophysica Acta. 1807: 1305-13. PMID 21419097 DOI: 10.1016/J.Bbabio.2011.03.003 |
0.353 |
|
| 2011 |
Daskalakis V, Farantos SC, Guallar V, Varotsis C. Regulation of electron and proton transfer by the protein matrix of cytochrome c oxidase. The Journal of Physical Chemistry. B. 115: 3648-55. PMID 21410179 DOI: 10.1021/Jp1115993 |
0.359 |
|
| 2011 |
Hernández-Ortega A, Borrelli K, Ferreira P, Medina M, Martínez AT, Guallar V. Substrate diffusion and oxidation in GMC oxidoreductases: an experimental and computational study on fungal aryl-alcohol oxidase. The Biochemical Journal. 436: 341-50. PMID 21375505 DOI: 10.1042/Bj20102090 |
0.739 |
|
| 2011 |
Wallrapp FH, Guallar V. Mixed quantum mechanics and molecular mechanics methods: Looking inside proteins Wiley Interdisciplinary Reviews: Computational Molecular Science. 1: 315-322. DOI: 10.1002/Wcms.27 |
0.358 |
|
| 2010 |
Wallrapp FH, Voityuk AA, Guallar V. Temperature Effects on Donor-Acceptor Couplings in Peptides. A Combined Quantum Mechanics and Molecular Dynamics Study. Journal of Chemical Theory and Computation. 6: 3241-8. PMID 26616786 DOI: 10.1021/Ct100363E |
0.329 |
|
| 2010 |
Guallar V, Wallrapp FH. QM/MM methods: looking inside heme proteins biochemistry. Biophysical Chemistry. 149: 1-11. PMID 20400222 DOI: 10.1016/J.Bpc.2010.03.010 |
0.432 |
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| 2010 |
Daskalakis V, Farantos SC, Guallar V, Varotsis C. Vibrational resonances and CuB displacement controlled by proton motion in cytochrome c oxidase. The Journal of Physical Chemistry. B. 114: 1136-43. PMID 19961168 DOI: 10.1021/Jp910006K |
0.305 |
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| 2010 |
Borrelli KW, Cossins B, Guallar V. Exploring hierarchical refinement techniques for induced fit docking with protein and ligand flexibility. Journal of Computational Chemistry. 31: 1224-35. PMID 19885871 DOI: 10.1002/Jcc.21409 |
0.732 |
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| 2009 |
Wallrapp F, Voityuk A, Guallar V. Solvent Effects on Donor-Acceptor Couplings in Peptides. A Combined QM and MD Study. Journal of Chemical Theory and Computation. 5: 3312-20. PMID 26602511 DOI: 10.1021/Ct900377J |
0.338 |
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| 2009 |
Pipirou Z, Guallar V, Basran J, Metcalfe CL, Murphy EJ, Bottrill AR, Mistry SC, Raven EL. Peroxide-dependent formation of a covalent link between Trp51 and the heme in cytochrome c peroxidase. Biochemistry. 48: 3593-9. PMID 19249872 DOI: 10.1021/Bi802210G |
0.342 |
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| 2009 |
Guallar V, Lu C, Borrelli K, Egawa T, Yeh SR. Ligand migration in the truncated hemoglobin-II from Mycobacterium tuberculosis: the role of G8 tryptophan. The Journal of Biological Chemistry. 284: 3106-16. PMID 19019831 DOI: 10.1074/Jbc.M806183200 |
0.72 |
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| 2009 |
Rao SK, Balint S, Cossins B, Guallar V, Petrov D. Monitoring of mechanically induced transitions in biology using Raman tweezers Biophysical Journal. 96: 311a. DOI: 10.1016/J.Bpj.2008.12.1554 |
0.342 |
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| 2008 |
Wang Q, Xia J, Guallar V, Krilov G, Kantrowitz ER. Mechanism of thermal decomposition of carbamoyl phosphate and its stabilization by aspartate and ornithine transcarbamoylases. Proceedings of the National Academy of Sciences of the United States of America. 105: 16918-23. PMID 18971327 DOI: 10.1073/Pnas.0809631105 |
0.377 |
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| 2008 |
Wallrapp F, Masone D, Guallar V. Electron transfer in the P450cam/PDX complex. The QM/MM e-pathway. The Journal of Physical Chemistry. A. 112: 12989-94. PMID 18823106 DOI: 10.1021/Jp803538U |
0.359 |
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| 2008 |
Guallar V. Heme electron transfer in peroxidases: the propionate e-pathway. The Journal of Physical Chemistry. B. 112: 13460-4. PMID 18816089 DOI: 10.1021/Jp806435D |
0.378 |
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| 2008 |
Guallar V, Wallrapp F. Mapping protein electron transfer pathways with QM/MM methods. Journal of the Royal Society, Interface / the Royal Society. 5: S233-9. PMID 18445553 DOI: 10.1098/Rsif.2008.0061.Focus |
0.371 |
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| 2008 |
Marti MA, Capece L, Bidon-Chanal A, Crespo A, Guallar V, Luque FJ, Estrin DA. Nitric oxide reactivity with globins as investigated through computer simulation. Methods in Enzymology. 437: 477-98. PMID 18433643 DOI: 10.1016/S0076-6879(07)37024-9 |
0.37 |
|
| 2008 |
Martí MA, Bidon-Chanal A, Crespo A, Yeh SR, Guallar V, Luque FJ, Estrin DA. Mechanism of product release in NO detoxification from Mycobacterium tuberculosis truncated hemoglobin N. Journal of the American Chemical Society. 130: 1688-93. PMID 18189394 DOI: 10.1021/Ja076853+ |
0.303 |
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| 2007 |
Alcantara RE, Xu C, Spiro TG, Guallar V. A quantum-chemical picture of hemoglobin affinity Proceedings of the National Academy of Sciences of the United States of America. 104: 18451-18455. PMID 18003918 DOI: 10.1073/Pnas.0706026104 |
0.36 |
|
| 2006 |
Small YA, Guallar V, Soudackov AV, Hammes-Schiffer S. Hydrogen bonding pathways in human dihydroorotate dehydrogenase. The Journal of Physical Chemistry. B. 110: 19704-10. PMID 17004840 DOI: 10.1021/Jp065034T |
0.331 |
|
| 2006 |
Guallar V, Jarzecki AA, Friesner RA, Spiro TG. Modeling of ligation-induced helix/loop displacements in myoglobin: toward an understanding of hemoglobin allostery. Journal of the American Chemical Society. 128: 5427-35. PMID 16620114 DOI: 10.1021/Ja057318H |
0.33 |
|
| 2006 |
Guallar V, Olsen B. The role of the heme propionates in heme biochemistry. Journal of Inorganic Biochemistry. 100: 755-60. PMID 16513175 DOI: 10.1016/J.Jinorgbio.2006.01.019 |
0.338 |
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| 2005 |
Borrelli KW, Vitalis A, Alcantara R, Guallar V. PELE: Protein Energy Landscape Exploration. A Novel Monte Carlo Based Technique. Journal of Chemical Theory and Computation. 1: 1304-11. PMID 26631674 DOI: 10.1021/Ct0501811 |
0.725 |
|
| 2005 |
Cho AE, Guallar V, Berne BJ, Friesner R. Importance of accurate charges in molecular docking: quantum mechanical/molecular mechanical (QM/MM) approach. Journal of Computational Chemistry. 26: 915-31. PMID 15841474 DOI: 10.1002/Jcc.20222 |
0.349 |
|
| 2005 |
Friesner RA, Guallar V. Ab initio quantum chemical and mixed quantum mechanics/molecular mechanics (QM/MM) methods for studying enzymatic catalysis. Annual Review of Physical Chemistry. 56: 389-427. PMID 15796706 DOI: 10.1146/Annurev.Physchem.55.091602.094410 |
0.313 |
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| 2005 |
Guallar V, Borrelli KW. A binding mechanism in protein-nucleotide interactions: implication for U1A RNA binding. Proceedings of the National Academy of Sciences of the United States of America. 102: 3954-9. PMID 15753311 DOI: 10.1073/Pnas.0500888102 |
0.724 |
|
| 2004 |
Guallar V, Friesner RA. Cytochrome P450CAM enzymatic catalysis cycle: a quantum mechanics/molecular mechanics study. Journal of the American Chemical Society. 126: 8501-8. PMID 15238007 DOI: 10.1021/Ja036123B |
0.424 |
|
| 2004 |
Guallar V, Jacobson M, McDermott A, Friesner RA. Computational modeling of the catalytic reaction in triosephosphate isomerase. Journal of Molecular Biology. 337: 227-39. PMID 15001364 DOI: 10.1016/J.Jmb.2003.11.016 |
0.406 |
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| 2003 |
Guallar V, Baik MH, Lippard SJ, Friesner RA. Peripheral heme substituents control the hydrogen-atom abstraction chemistry in cytochromes P450. Proceedings of the National Academy of Sciences of the United States of America. 100: 6998-7002. PMID 12771375 DOI: 10.1073/Pnas.0732000100 |
0.386 |
|
| 2003 |
Friesner RA, Baik MH, Gherman BF, Guallar V, Wirstam M, Murphy RB, Lippard SJ. How iron-containing proteins control dioxygen chemistry: A detailed atomic level description via accurate quantum chemical and mixed quantum mechanics/molecular mechanics calculations Coordination Chemistry Reviews. 238: 267-290. DOI: 10.1016/S0010-8545(02)00284-9 |
0.414 |
|
| 2002 |
Guallar V, Gherman BF, Lippard SJ, Friesner RA. Quantum chemical studies of methane monooxygenase: comparision with P450. Current Opinion in Chemical Biology. 6: 236-42. PMID 12039010 DOI: 10.1016/S1367-5931(02)00310-1 |
0.371 |
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| 2002 |
Guallar V, Gherman BF, Miller WH, Lippard SJ, Friesner RA. Dynamics of alkane hydroxylation at the non-heme diiron center in methane monooxygenase. Journal of the American Chemical Society. 124: 3377-84. PMID 11916423 DOI: 10.1021/Ja0167248 |
0.38 |
|
| 2002 |
Guallar V, Harris DL, Batista VS, Miller WH. Proton-transfer dynamics in the activation of cytochrome P450eryF. Journal of the American Chemical Society. 124: 1430-7. PMID 11841312 DOI: 10.1021/Ja016474V |
0.355 |
|
| 2002 |
Margulis CJ, Guallar V, Sim E, Friesner RA, Berne BJ. A new semiempirical approach to study ground and excited states of metal complexes in biological systems Journal of Physical Chemistry B. 106: 8038-8046. DOI: 10.1021/Jp020705I |
0.328 |
|
| 2000 |
Guallar V, Batista VS, Miller WH. Semiclassical molecular dynamics simulations of intramolecular proton transfer in photoexcited 2-(2′-hydroxyphenyl)-oxazole Journal of Chemical Physics. 113: 9510-9522. DOI: 10.1063/1.1321049 |
0.329 |
|
| 1999 |
Guallar V, Batista VS, Miller WH. Semiclassical molecular dynamics simulations of excited state double-proton transfer in 7-azaindole dimers Journal of Chemical Physics. 110: 9922-9936. DOI: 10.1063/1.478866 |
0.331 |
|
| 1999 |
Guallar V, Douhal A, Moreno M, Lluch JM. DNA Mutations Induced by Proton and Charge Transfer in the Low-Lying Excited Singlet Electronic States of the DNA Base Pairs: A Theoretical Insight Journal of Physical Chemistry A. 103: 6251-6256. DOI: 10.1021/Jp9908496 |
0.3 |
|
| 1999 |
Organero JA, Douhal A, Santos L, Martínez-Ataz E, Guallar V, Moreno M, Lluch JM. Proton-Transfer Reaction in Isolated and Water-Complexed 8-Hydroxyimidazo[1,2-a]Pyridine in the S0 and S1 Electronic States. A Theoretical Study Journal of Physical Chemistry A. 103: 5301-5306. DOI: 10.1021/Jp984029P |
0.311 |
|
| 1996 |
Douhal A, Guallar V, Moreno M, Lluch JM. Theoretical study of molecular dynamics in model base pairs Chemical Physics Letters. 256: 370-376. DOI: 10.1016/0009-2614(96)00457-5 |
0.31 |
|
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