| Year |
Citation |
Score |
| 2024 |
de Armiño DJA, Di Lella S, Montepietra D, Delcanale P, Bruno S, Giordano D, Verde C, Estrin DA, Viappiani C, Abbruzzetti S. Kinetic and dynamical properties of truncated hemoglobins of the Antarctic bacterium Pseudoalteromonas haloplanktis TAC125. Protein Science : a Publication of the Protein Society. 33: e5064. PMID 38864722 DOI: 10.1002/pro.5064 |
0.349 |
|
| 2024 |
Messias A, Capece L, De Simone G, Coletta M, Ascenzi P, Estrin DA. Mechanism of Peroxynitrite Interaction with Ferric Nitrobindin: A Computational Study. Inorganic Chemistry. PMID 38754069 DOI: 10.1021/acs.inorgchem.4c00833 |
0.35 |
|
| 2023 |
Messias A, Pasquadibisceglie A, Alonso de Armiño D, De Simone G, Polticelli F, Coletta M, Ascenzi P, Estrin DA. Nitric oxide binding to ferrous nitrobindins: A computer simulation investigation. Journal of Inorganic Biochemistry. 248: 112336. PMID 37572543 DOI: 10.1016/j.jinorgbio.2023.112336 |
0.316 |
|
| 2023 |
Córdova JA, Palermo JC, Estrin DA, Bari SE, Capece L. Binding mechanism of disulfide species to ferric hemeproteins: The case of metmyoglobin. Journal of Inorganic Biochemistry. 247: 112313. PMID 37467661 DOI: 10.1016/j.jinorgbio.2023.112313 |
0.324 |
|
| 2021 |
Julió Plana L, Martinez Grundman JE, Estrin DA, Lecomte JTJ, Capece L. Distal lysine (de)coordination in the algal hemoglobin THB1: A combined computer simulation and experimental study. Journal of Inorganic Biochemistry. 220: 111455. PMID 33882423 DOI: 10.1016/j.jinorgbio.2021.111455 |
0.374 |
|
| 2020 |
Benchoam D, Semelak JA, Cuevasanta E, Mastrogiovanni M, Grassano JS, Ferrer-Sueta G, Zeida A, Trujillo M, Möller MN, Estrin DA, Alvarez B. Acidity and nucleophilic reactivity of glutathione persulfide. The Journal of Biological Chemistry. PMID 32873707 DOI: 10.1074/Jbc.Ra120.014728 |
0.34 |
|
| 2020 |
Sarto C, Kaufman SB, Estrin DA, Arrar M. Nucleotide-dependent dynamics of the Dengue NS3 helicase. Biochimica Et Biophysica Acta. Proteins and Proteomics. 1868: 140441. PMID 32371149 DOI: 10.1016/J.Bbapap.2020.140441 |
0.369 |
|
| 2020 |
Estrín DA, Luque FJ, Ilangovan G, Zweier JL. Dioxygen Binding and Sensing Proteins. Antioxidants & Redox Signaling. PMID 32159374 DOI: 10.1089/Ars.2020.8034 |
0.322 |
|
| 2020 |
Foglia NO, Bari SE, Estrin DA. In Silico Insight into the Reductive Nitrosylation of Ferric Hemeproteins. Inorganic Chemistry. PMID 32114760 DOI: 10.1021/Acs.Inorgchem.9B03198 |
0.395 |
|
| 2020 |
Fago A, Natarajan C, Pettinati M, Hoffmann FG, Wang T, Weber RE, Drusin SI, Issoglio FM, Marti MA, Estrin DA, Storz JF. Structure and function of crocodilian hemoglobins and allosteric regulation by chloride, ATP and CO2. American Journal of Physiology. Regulatory, Integrative and Comparative Physiology. PMID 32022587 DOI: 10.1152/Ajpregu.00342.2019 |
0.368 |
|
| 2020 |
Campolo N, Issoglio FM, Estrin DA, Bartesaghi S, Radi R. 3-Nitrotyrosine and related derivatives in proteins: precursors, radical intermediates and impact in function. Essays in Biochemistry. 64: 111-133. PMID 32016371 DOI: 10.1042/Ebc20190052 |
0.38 |
|
| 2020 |
Foglia NO, González Lebrero MC, Biekofsky RR, Estrin DA. Reaction Path Analysis from Potential Energy Contributions Using Forces: An Accessible Estimator of Reaction Coordinate Adequacy. Journal of Chemical Theory and Computation. PMID 31999449 DOI: 10.1021/Acs.Jctc.9B01081 |
0.321 |
|
| 2020 |
Domingos RM, Teixeira RD, Zeida A, Agudelo WA, Alegria TGP, da Silva Neto JF, Vieira PS, Murakami MT, Farah CS, Estrin DA, Netto LES. Substrate and Product-Assisted Catalysis: Molecular Aspects behind Structural Switches along Organic Hydroperoxide Resistance Protein Catalytic Cycle Acs Catalysis. 10: 6587-6602. DOI: 10.1021/Acscatal.0C01257 |
0.327 |
|
| 2019 |
Semelak JA, Battistini F, Radi R, Trujillo M, Zeida A, Estrin DA. Multi-scale modeling of thiol overoxidation in peroxiredoxins by hydrogen peroxide. Journal of Chemical Information and Modeling. PMID 31718175 DOI: 10.1021/Acs.Jcim.9B00817 |
0.362 |
|
| 2019 |
Giordano D, Boubeta FM, di Prisco G, Estrin DA, Smulevich G, Viappiani C, Verde C. Conformational Flexibility Drives Cold Adaptation in TAC125 Globins. Antioxidants & Redox Signaling. PMID 31578873 DOI: 10.1089/Ars.2019.7887 |
0.378 |
|
| 2019 |
Boubeta FM, Bieza SA, Bringas M, Palermo JC, Boechi L, Estrin DA, Bari SE. HEMEPROTEINS AS TARGETS FOR SULFIDE SPECIES. Antioxidants & Redox Signaling. PMID 31530164 DOI: 10.1089/Ars.2019.7878 |
0.43 |
|
| 2019 |
Zeida A, Trujillo M, Ferrer-Sueta G, Denicola A, Estrin DA, Radi R. Catalysis of Peroxide Reduction by Fast Reacting Protein Thiols. Chemical Reviews. PMID 31498605 DOI: 10.1021/Acs.Chemrev.9B00371 |
0.37 |
|
| 2019 |
Bringas M, Lombardi LE, Luque FJ, Estrin DA, Capece L. Ligand Binding Rate Constants in Heme Proteins Using Markov State Models and Molecular Dynamics Simulations. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 31365183 DOI: 10.1002/Cphc.201900589 |
0.458 |
|
| 2019 |
Fabian L, Martini MF, Sarduy ES, Estrin DA, Moglioni AG. Evaluation of quinoxaline compounds as ligands of a site adjacent to S2 (AS2) of cruzain. Bioorganic & Medicinal Chemistry Letters. PMID 31257083 DOI: 10.1016/J.Bmcl.2019.06.046 |
0.328 |
|
| 2019 |
Canessa Fortuna A, Zerbetto De Palma G, Aliperti Car L, Armentia L, Vitali V, Zeida A, Estrin DA, Alleva K. Gating in plant plasma membrane aquaporins: the involvement of leucine in the formation of a pore constriction in the closed state. The Febs Journal. PMID 31077546 DOI: 10.1111/Febs.14922 |
0.303 |
|
| 2019 |
Boubeta FM, Contestín García RM, Lorenzo EN, Boechi L, Estrin D, Sued M, Arrar M. Lessons learned about steered molecular dynamics simulations and free energy calculations. Chemical Biology & Drug Design. PMID 30793836 DOI: 10.1111/Cbdd.13485 |
0.363 |
|
| 2019 |
Estrin DA, Baraldo LM, Slep LD, Barja BC, Olabe JA, Paglieri L, Corongiu G. Theoretical and Experimental Study of Medium Effects on the Structure and Spectroscopy of the [Fe(CN)(5)NO](2)(-) Ion. Inorganic Chemistry. 35: 3897-3903. PMID 11666581 DOI: 10.1021/Ic951202C |
0.371 |
|
| 2019 |
Bringas M, Lombardi LE, Luque FJ, Estrin DA, Capece L. Cover Feature: Ligand Binding Rate Constants in Heme Proteins Using Markov State Models and Molecular Dynamics Simulations (ChemPhysChem 19/2019) Chemphyschem. 20: 2401-2401. DOI: 10.1002/Cphc.201900889 |
0.409 |
|
| 2018 |
Alvarez LD, Pecci A, Estrin DA. In Search of GABA Receptor´s Neurosteroid Binding Sites. Journal of Medicinal Chemistry. PMID 30566352 DOI: 10.1021/Acs.Jmedchem.8B01400 |
0.374 |
|
| 2018 |
Julió Plana L, Nadra AD, Estrin DA, Luque FJ, Capece L. Thermal Stability of Globins: Implications of Flexibility and Heme Coordination Studied by Molecular Dynamics Simulations. Journal of Chemical Information and Modeling. PMID 30516994 DOI: 10.1021/Acs.Jcim.8B00840 |
0.412 |
|
| 2018 |
Pedron FN, Bartesaghi S, Estrin DA, Radi R, Zeida A. A computational investigation of the reactions of tyrosyl, tryptophanyl, and cysteinyl radicals with nitric oxide and molecular oxygen. Free Radical Research. 1-8. PMID 30468096 DOI: 10.1080/10715762.2018.1541322 |
0.376 |
|
| 2018 |
Boubeta FM, Boechi L, Estrin DA, Patrizi B, Di Donato M, Iagatti A, Giordano D, Verde C, Bruno S, Abbruzzetti S, Viappiani C. Cold-Adaptation Signatures in the Ligand Rebinding Kinetics to the Truncated Hemoglobin of the Antarctic Bacterium Pseudoalteromonas haloplanktis TAC125. The Journal of Physical Chemistry. B. PMID 30230844 DOI: 10.1021/Acs.Jpcb.8B07682 |
0.446 |
|
| 2018 |
Boubeta FM, Bieza SA, Bringas M, Estrin DA, Boechi L, Bari SE. Mechanism of Sulfide Binding by Ferric Hemeproteins. Inorganic Chemistry. PMID 29916710 DOI: 10.1021/Acs.Inorgchem.8B00478 |
0.374 |
|
| 2018 |
Marcolongo JP, Zeida A, Semelak JA, Foglia NO, Morzan UN, Estrin DA, González Lebrero MC, Scherlis DA. Chemical Reactivity and Spectroscopy Explored From QM/MM Molecular Dynamics Simulations Using the Code. Frontiers in Chemistry. 6: 70. PMID 29619365 DOI: 10.3389/Fchem.2018.00070 |
0.351 |
|
| 2018 |
Morzan UN, Alonso de Armiño DJ, Foglia NO, Ramírez F, González Lebrero MC, Scherlis DA, Estrin DA. Spectroscopy in Complex Environments from QM-MM Simulations. Chemical Reviews. 118: 4071-4113. PMID 29561145 DOI: 10.1021/Acs.Chemrev.8B00026 |
0.308 |
|
| 2018 |
Jorge SE, Bringas M, Petruk AA, Arrar M, Marti MA, Skaf MS, Costa FF, Capece L, Sonati MF, Estrin D. Understanding the molecular basis of the high oxygen affinity variant human hemoglobin Coimbra. Archives of Biochemistry and Biophysics. 637: 73-78. PMID 29199120 DOI: 10.1016/J.Abb.2017.11.010 |
0.384 |
|
| 2018 |
Domingos RM, Teixeira RD, Zeida A, Agudelo WA, Alegria TG, Murakami MT, Estrin DA, Netto LE. Substrate triggered structural movements in Ohr: dihydrolipoamide accelerates the approximation of catalytic Arg towards the active site Free Radical Biology and Medicine. 120: S93. DOI: 10.1016/J.Freeradbiomed.2018.04.308 |
0.414 |
|
| 2018 |
Bartesaghi S, Campolo N, Mastrogiovanni M, Issoglio F, Zeida A, Ott C, Grune T, Estrín D, Radi R. Insights into the mechanisms of peroxynitrite-mediated inactivation of human glutamine synthetase Free Radical Biology and Medicine. 120: S41. DOI: 10.1016/J.Freeradbiomed.2018.04.139 |
0.357 |
|
| 2017 |
Bringas M, Petruk AA, Estrin DA, Capece L, Martí MA. Tertiary and quaternary structural basis of oxygen affinity in human hemoglobin as revealed by multiscale simulations. Scientific Reports. 7: 10926. PMID 28883619 DOI: 10.1038/S41598-017-11259-0 |
0.378 |
|
| 2017 |
Bartesaghminni S, Herrera D, Martinez DM, Petruk A, Demicheli V, Trujillo M, Martí MA, Estrín DA, Radi R. Tyrosine oxidation and nitration in transmembrane peptides is connected to lipid peroxidation. Archives of Biochemistry and Biophysics. PMID 28412156 DOI: 10.1016/J.Abb.2017.04.006 |
0.322 |
|
| 2017 |
Hugo M, Martínez A, Trujillo M, Estrada D, Mastrogiovanni M, Linares E, Augusto O, Issoglio F, Zeida A, Estrín DA, Heijnen HF, Piacenza L, Radi R. Kinetics, subcellular localization, and contribution to parasite virulence of a Trypanosoma cruzi hybrid type A heme peroxidase (TcAPx-CcP). Proceedings of the National Academy of Sciences of the United States of America. PMID 28179568 DOI: 10.1073/Pnas.1618611114 |
0.327 |
|
| 2017 |
Foglia NO, Morzan UN, Estrin DA, Scherlis DA, Gonzalez Lebrero MC. Role of Core Electrons in Quantum Dynamics Using TDDFT. Journal of Chemical Theory and Computation. 13: 77-85. PMID 27957843 DOI: 10.1021/Acs.Jctc.6B00771 |
0.306 |
|
| 2017 |
Bringas M, Bidon-Chanal A, Estrin D, Luque FJ, Capece L. Quantitative estimation of kinetic rates of ligand binding to heme proteins from molecular dynamics simulations F1000research. 6. DOI: 10.7490/F1000Research.1113955.1 |
0.406 |
|
| 2016 |
Issoglio FM, Campolo N, Zeida A, Grune T, Radi R, Estrin DA, Bartesaghi S. Exploring the Catalytic Mechanism of Human Glutamine Synthetase by Computer Simulations. Biochemistry. PMID 27685475 DOI: 10.1021/Acs.Biochem.6B00822 |
0.408 |
|
| 2016 |
Samiee F, Pedron FN, Estrin DA, Trevani L. Experimental and Theoretical Study of the High-Temperature UV-Visible Spectra of Aqueous Hydroquinone and 1,4-Benzoquinone. The Journal of Physical Chemistry. B. 120: 10547-10552. PMID 27627463 DOI: 10.1021/Acs.Jpcb.6B07893 |
0.301 |
|
| 2016 |
Estarellas C, Capece L, Seira C, Bidon-Chanal A, Estrin DA, Luque FJ. Structural Plasticity in Globins: Role of Protein Dynamics in Defining Ligand Migration Pathways. Advances in Protein Chemistry and Structural Biology. 105: 59-80. PMID 27567484 DOI: 10.1016/Bs.Apcsb.2016.07.002 |
0.461 |
|
| 2016 |
Boubeta FM, Bari SE, Estrin DA, Boechi L. Access and Binding of H2S to Hemeproteins: The Case of HbI of Lucina Pectinata. The Journal of Physical Chemistry. B. PMID 27479449 DOI: 10.1021/Acs.Jpcb.6B06686 |
0.352 |
|
| 2016 |
Caterino M, Petruk AA, Vergara A, Ferraro G, Marasco D, Doctorovich F, Estrin DA, Merlino A. Mapping the protein-binding sites for iridium(iii)-based CO-releasing molecules. Dalton Transactions (Cambridge, England : 2003). PMID 27411388 DOI: 10.1039/C6Dt01685E |
0.388 |
|
| 2016 |
Bringas M, Semelak J, Zeida A, Estrin DA. Theoretical investigation of the mechanism of nitroxyl decomposition in aqueous solution. Journal of Inorganic Biochemistry. 162: 102-108. PMID 27338201 DOI: 10.1016/J.Jinorgbio.2016.06.016 |
0.395 |
|
| 2016 |
Ramirez CL, Petruk A, Bringas M, Estrin DA, Roitberg AE, Marti MA, Capece L. Coarse-grained simulations of heme proteins: validation and study of large conformational transitions. Journal of Chemical Theory and Computation. PMID 27267322 DOI: 10.1021/Acs.Jctc.6B00278 |
0.386 |
|
| 2016 |
Romero JM, Trujillo M, Estrin DA, Rabinovich GA, Di Lella S. Impact of human galectin-1 binding to saccharide ligands on dimer dissociation kinetics and structure. Glycobiology. PMID 27222530 DOI: 10.1093/Glycob/Cww052 |
0.619 |
|
| 2016 |
Bustamante JP, Szretter ME, Sued M, Martí MA, Estrin DA, Boechi L. A quantitative model for oxygen uptake and release in a family of hemeproteins. Bioinformatics (Oxford, England). PMID 27153569 DOI: 10.1093/Bioinformatics/Btw083 |
0.345 |
|
| 2016 |
Alvarez L, Lewis Ballester A, Roitberg AE, Estrin DA, Yeh SR, Marti MA, Capece L. Structural study of a flexible active site loop in human indoleamine 2,3-dioxygenase and its functional implications. Biochemistry. PMID 27112409 DOI: 10.1021/Acs.Biochem.6B00077 |
0.445 |
|
| 2016 |
Rinaldi J, Arrar M, Sycz G, Cerutti ML, Berguer PM, Paris G, Estrín DA, Martí MA, Klinke S, Goldbaum FA. Structural insights into the HWE histidine kinase family: The Brucella blue light-activated histidine kinase domain. Journal of Molecular Biology. PMID 26851072 DOI: 10.1016/J.Jmb.2016.01.026 |
0.321 |
|
| 2016 |
Bustamante JP, Radusky L, Boechi L, Estrin DA, Ten Have A, Martí MA. Evolutionary and Functional Relationships in the Truncated Hemoglobin Family. Plos Computational Biology. 12: e1004701. PMID 26788940 DOI: 10.1371/Journal.Pcbi.1004701 |
0.391 |
|
| 2016 |
Bartesaghi S, Campolo N, Issoglio F, Zeida A, Grune T, Estrín D, Radi R. Oxidative Inactivation of Human Glutamine Synthetase: Biochemical and Computational Studies Free Radical Biology and Medicine. 100: S19. DOI: 10.1016/J.Freeradbiomed.2016.10.043 |
0.401 |
|
| 2015 |
Zeida A, Reyes AM, Lichtig P, Hugo M, Vazquez DS, Santos J, Gonzalez Flecha FL, Radi R, Estrin DA, Trujillo M. Molecular basis of hydroperoxide specificity in peroxiredoxins: the case of AhpE from Mycobacterium tuberculosis. Biochemistry. PMID 26569371 DOI: 10.1021/Acs.Biochem.5B00758 |
0.402 |
|
| 2015 |
Pesce A, Bustamante JP, Bidon-Chanal A, Boechi L, Estrin DA, Luque FJ, Sebilo A, Guertin M, Bolognesi M, Ascenzi P, Nardini M. The N-terminal pre-A region of Mycobacterium tuberculosis 2/2HbN promotes NO-dioxygenase activity. The Febs Journal. PMID 26499089 DOI: 10.1111/Febs.13571 |
0.38 |
|
| 2015 |
Boron I, Bustamante JP, Davidge KS, Singh S, Bowman LA, Tinajero-Trejo M, Carballal S, Radi R, Poole RK, Dikshit K, Estrin DA, Marti MA, Boechi L. Ligand uptake in Mycobacterium tuberculosis truncated hemoglobins is controlled by both internal tunnels and active site water molecules. F1000research. 4: 22. PMID 26478812 DOI: 10.12688/F1000Research.5921.2 |
0.409 |
|
| 2015 |
Alvarez LD, Estrin DA. Exploring the molecular basis of neurosteroid binding to the β3 homopentameric GABAA receptor Journal of Steroid Biochemistry and Molecular Biology. 154: 159-167. PMID 26223009 DOI: 10.1016/J.Jsbmb.2015.07.012 |
0.388 |
|
| 2015 |
Giordano D, Pesce A, Boechi L, Bustamante JP, Caldelli E, Howes BD, Riccio A, di Prisco G, Nardini M, Estrin D, Smulevich G, Bolognesi M, Verde C. Structural flexibility of the heme cavity in the cold-adapted truncated hemoglobin from the Antarctic marine bacterium Pseudoalteromonas haloplanktis TAC125. The Febs Journal. 282: 2948-65. PMID 26040838 DOI: 10.1111/Febs.13335 |
0.405 |
|
| 2015 |
Arcon JP, Rosi P, Petruk AA, Marti MA, Estrin DA. Molecular mechanism of myoglobin autoxidation: insights from computer simulations. The Journal of Physical Chemistry. B. 119: 1802-13. PMID 25578484 DOI: 10.1021/Jp5093948 |
0.402 |
|
| 2015 |
Cuevasanta E, Zeida A, Carballal S, Wedmann R, Morzan UN, Trujillo M, Radi R, Estrin DA, Filipovic MR, Alvarez B. Insights into the mechanism of the reaction between hydrogen sulfide and peroxynitrite. Free Radical Biology & Medicine. 80: 93-100. PMID 25555671 DOI: 10.1016/J.Freeradbiomed.2014.12.017 |
0.317 |
|
| 2015 |
Bieza SA, Boubeta F, Feis A, Smulevich G, Estrin DA, Boechi L, Bari SE. Reactivity of inorganic sulfide species toward a heme protein model Inorganic Chemistry. 54: 527-533. PMID 25537304 DOI: 10.1021/Ic502294Z |
0.375 |
|
| 2015 |
Boron I, Capece L, Pennacchietti F, Wetzler DE, Bruno S, Abbruzzetti S, Chisari L, Luque FJ, Viappiani C, Marti MA, Estrin DA, Nadra AD. Engineered chimeras reveal the structural basis of hexacoordination in globins: a case study of neuroglobin and myoglobin. Biochimica Et Biophysica Acta. 1850: 169-77. PMID 25452214 DOI: 10.1016/J.Bbagen.2014.10.006 |
0.364 |
|
| 2014 |
Zeida A, Guardia CM, Lichtig P, Perissinotti LL, Defelipe LA, Turjanski A, Radi R, Trujillo M, Estrin DA. Thiol redox biochemistry: insights from computer simulations. Biophysical Reviews. 6: 27-46. PMID 28509962 DOI: 10.1007/S12551-013-0127-X |
0.726 |
|
| 2014 |
Nicoletti FP, Bustamante JP, Droghetti E, Howes BD, Fittipaldi M, Bonamore A, Baiocco P, Feis A, Boffi A, Estrin DA, Smulevich G. Interplay of the H-bond donor-acceptor role of the distal residues in hydroxyl ligand stabilization of Thermobifida fusca truncated hemoglobin. Biochemistry. 53: 8021-30. PMID 25437272 DOI: 10.1021/Bi501132A |
0.397 |
|
| 2014 |
Petruk AA, Vergara A, Marasco D, Bikiel D, Doctorovich F, Estrin DA, Merlino A. Interaction between proteins and Ir based CO releasing molecules: Mechanism of adduct formation and CO release Inorganic Chemistry. 53: 10456-10462. PMID 25215611 DOI: 10.1021/Ic501498G |
0.385 |
|
| 2014 |
Zeida A, Reyes AM, Lebrero MCG, Radi R, Trujillo M, Estrin DA. The extraordinary catalytic ability of peroxiredoxins: A combined experimental and QM/MM study on the fast thiol oxidation step Chemical Communications. 50: 10070-10073. PMID 25045760 DOI: 10.1039/C4Cc02899F |
0.388 |
|
| 2014 |
Singh S, Thakur N, Oliveira A, Petruk AA, Hade MD, Sethi D, Bidon-Chanal A, Martà MA, Datta H, Parkesh R, Estrin DA, Luque FJ, Dikshit KL. Mechanistic insight into the enzymatic reduction of truncated hemoglobin N of Mycobacterium tuberculosis: role of the CD loop and pre-A motif in electron cycling. The Journal of Biological Chemistry. 289: 21573-83. PMID 24928505 DOI: 10.1074/Jbc.M114.578187 |
0.345 |
|
| 2014 |
Bustamante JP, Bonamore A, Nadra AD, Sciamanna N, Boffi A, Estrin DA, Boechi L. Molecular basis of thermal stability in truncated (2/2) hemoglobins. Biochimica Et Biophysica Acta. 1840: 2281-8. PMID 24704259 DOI: 10.1016/J.Bbagen.2014.03.018 |
0.368 |
|
| 2014 |
Capdevila DA, Álvarez-Paggi D, Castro MA, Tórtora V, Demicheli V, Estrín DA, Radi R, Murgida DH. Coupling of tyrosine deprotonation and axial ligand exchange in nitrocytochrome c. Chemical Communications (Cambridge, England). 50: 2592-4. PMID 24471160 DOI: 10.1039/C3Cc47207H |
0.317 |
|
| 2014 |
Guardia CM, Caramelo JJ, Trujillo M, Méndez-Huergo SP, Radi R, Estrin DA, Rabinovich GA. Structural basis of redox-dependent modulation of galectin-1 dynamics and function. Glycobiology. 24: 428-41. PMID 24451991 DOI: 10.1093/Glycob/Cwu008 |
0.762 |
|
| 2014 |
Bustamante JP, Abbruzzetti S, Marcelli A, Gauto D, Boechi L, Bonamore A, Boffi A, Bruno S, Feis A, Foggi P, Estrin DA, Viappiani C. Ligand uptake modulation by internal water molecules and hydrophobic cavities in hemoglobins. The Journal of Physical Chemistry. B. 118: 1234-45. PMID 24410478 DOI: 10.1021/Jp410724Z |
0.403 |
|
| 2014 |
Zeida A, Guardia CM, Lichtig P, Perissinotti LL, Defelipe LA, Turjanski A, Radi R, Trujillo M, Estrin DA. Thiol redox biochemistry: Insights from computer simulations Biophysical Reviews. 6: 27-46. DOI: 10.1007/s12551-013-0127-x |
0.302 |
|
| 2013 |
Zeida A, González Lebrero MC, Radi R, Trujillo M, Estrin DA. Mechanism of cysteine oxidation by peroxynitrite: An integrated experimental and theoretical study Archives of Biochemistry and Biophysics. 539: 81-86. PMID 24012807 DOI: 10.1016/J.Abb.2013.08.016 |
0.401 |
|
| 2013 |
Petruk AA, Vergara A, Estrin D, Merlino A. Molecular basis of the NO trans influence in quaternary T-state human hemoglobin: A computational study Febs Letters. 587: 2393-2398. PMID 23770098 DOI: 10.1016/J.Febslet.2013.06.006 |
0.37 |
|
| 2013 |
Capece L, Boechi L, Perissinotti LL, Arroyo-Mañez P, Bikiel DE, Smulevich G, Marti MA, Estrin DA. Small ligand-globin interactions: reviewing lessons derived from computer simulation. Biochimica Et Biophysica Acta. 1834: 1722-38. PMID 23470499 DOI: 10.1016/J.Bbapap.2013.02.038 |
0.421 |
|
| 2013 |
Nicoletti FP, Droghetti E, Howes BD, Bustamante JP, Bonamore A, Sciamanna N, Estrin DA, Feis A, Boffi A, Smulevich G. H-bonding networks of the distal residues and water molecules in the active site of Thermobifida fusca hemoglobin. Biochimica Et Biophysica Acta. 1834: 1901-9. PMID 23467007 DOI: 10.1016/J.Bbapap.2013.02.033 |
0.431 |
|
| 2013 |
Boechi L, Arrar M, Martà MA, Olson JS, Roitberg AE, Estrin DA. Hydrophobic effect drives oxygen uptake in myoglobin via histidine E7. The Journal of Biological Chemistry. 288: 6754-62. PMID 23297402 DOI: 10.1074/Jbc.M112.426056 |
0.335 |
|
| 2013 |
Morzan UN, Capece L, Marti MA, Estrin DA. Quaternary structure effects on the hexacoordination equilibrium in rice hemoglobin rHb1: insights from molecular dynamics simulations. Proteins. 81: 863-73. PMID 23280541 DOI: 10.1002/Prot.24245 |
0.433 |
|
| 2013 |
Rudzka K, Moreno DM, Eipper B, Mains R, Estrin DA, Amzel LM. Coordination of peroxide to the Cu(M) center of peptidylglycine α-hydroxylating monooxygenase (PHM): structural and computational study. Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic Chemistry. 18: 223-32. PMID 23247335 DOI: 10.2210/Pdb4E4Z/Pdb |
0.327 |
|
| 2013 |
Robaldo L, Pontiggia R, Di Lella S, Estrin DA, Engels JW, Iribarren AM, Montserrat JM. Conformational states of 2'-C-methylpyrimidine nucleosides in single and double nucleic acid stranded structures. The Journal of Physical Chemistry. B. 117: 57-69. PMID 23240558 DOI: 10.1021/Jp3081645 |
0.309 |
|
| 2013 |
Ferreiro DN, Boechi L, Estrin DA, Martà MA. The key role of water in the dioxygenase function of Escherichia coli flavohemoglobin. Journal of Inorganic Biochemistry. 119: 75-84. PMID 23220591 DOI: 10.1016/J.Jinorgbio.2012.10.015 |
0.789 |
|
| 2013 |
Bari SE, Boubeta F, Bieza SA, Boechi L, Estrin D. P04 Reactivity of inorganic sulfide species towards hemeproteins model compounds. Theoretical and experimental perspective Nitric Oxide. 31: S35. DOI: 10.1016/J.Niox.2013.06.066 |
0.41 |
|
| 2012 |
Giordano D, Boron I, Abbruzzetti S, Van Leuven W, Nicoletti FP, Forti F, Bruno S, Cheng CH, Moens L, di Prisco G, Nadra AD, Estrin D, Smulevich G, Dewilde S, Viappiani C, et al. Biophysical characterisation of neuroglobin of the icefish, a natural knockout for hemoglobin and myoglobin. Comparison with human neuroglobin. Plos One. 7: e44508. PMID 23226490 DOI: 10.1371/Journal.Pone.0044508 |
0.418 |
|
| 2012 |
Oliveira A, Singh S, Bidon-Chanal A, Forti F, Martí MA, Boechi L, Estrin DA, Dikshit KL, Luque FJ. Role of PheE15 Gate in Ligand Entry and Nitric Oxide Detoxification Function of Mycobacterium tuberculosis Truncated Hemoglobin N Plos One. 7. PMID 23145144 DOI: 10.1371/Journal.Pone.0049291 |
0.425 |
|
| 2012 |
Di Russo NV, Estrin DA, Martà MA, Roitberg AE. pH-Dependent conformational changes in proteins and their effect on experimental pK(a)s: the case of Nitrophorin 4. Plos Computational Biology. 8: e1002761. PMID 23133364 DOI: 10.1371/Journal.Pcbi.1002761 |
0.368 |
|
| 2012 |
Marcelli A, Abbruzzetti S, Bustamante JP, Feis A, Bonamore A, Boffi A, Gellini C, Salvi PR, Estrin DA, Bruno S, Viappiani C, Foggi P. Following ligand migration pathways from picoseconds to milliseconds in type II truncated hemoglobin from Thermobifida fusca. Plos One. 7: e39884. PMID 22792194 DOI: 10.1371/Journal.Pone.0039884 |
0.369 |
|
| 2012 |
Petruk AA, Bartesaghi S, Trujillo M, Estrin DA, Murgida D, Kalyanaraman B, Marti MA, Radi R. Molecular basis of intramolecular electron transfer in proteins during radical-mediated oxidations: Computer simulation studies in model tyrosine-cysteine peptides in solution Archives of Biochemistry and Biophysics. 525: 82-91. PMID 22640642 DOI: 10.1016/J.Abb.2012.05.012 |
0.385 |
|
| 2012 |
Alvarez LD, Mañez PA, Estrin DA, Burton G. The Caenorhabditis elegans DAF-12 nuclear receptor: structure, dynamics, and interaction with ligands. Proteins. 80: 1798-809. PMID 22489014 DOI: 10.1002/Prot.24076 |
0.389 |
|
| 2012 |
Zeida A, Babbush R, González Lebrero MC, Trujillo M, Radi R, Estrin DA. Molecular basis of the mechanism of thiol oxidation by hydrogen peroxide in aqueous solution: Challenging the S N2 paradigm Chemical Research in Toxicology. 25: 741-746. PMID 22303921 DOI: 10.1021/Tx200540Z |
0.381 |
|
| 2012 |
Capece L, Lewis-Ballester A, Yeh SR, Estrin DA, Marti MA. Complete reaction mechanism of indoleamine 2,3-dioxygenase as revealed by QM/MM simulations. The Journal of Physical Chemistry. B. 116: 1401-13. PMID 22196056 DOI: 10.1021/Jp2082825 |
0.359 |
|
| 2012 |
Rudzka KM, Eipper BA, Mains RE, Estrin DA, Amzel LM. Coordination of Hydrogen Peroxide by a Copper Center in Peptidylglycine Alpha-Hydroxylating Monooxygenase (PHM). Structural and Computational Study Biophysical Journal. 102: 607a. DOI: 10.1016/J.Bpj.2011.11.3310 |
0.393 |
|
| 2011 |
Nicoletti FP, Droghetti E, Boechi L, Bonamore A, Sciamanna N, Estrin DA, Feis A, Boffi A, Smulevich G. Fluoride as a probe for h-bonding interactions in the active site of heme proteins: The case of thermobifida fusca hemoglobin Journal of the American Chemical Society. 133: 20970-20980. PMID 22091531 DOI: 10.1021/Ja209312K |
0.386 |
|
| 2011 |
Capece L, Lewis-Ballester A, Marti MA, Estrin DA, Yeh SR. Molecular basis for the substrate stereoselectivity in tryptophan dioxygenase. Biochemistry. 50: 10910-8. PMID 22082147 DOI: 10.1021/Bi201439M |
0.378 |
|
| 2011 |
Forti F, Boechi L, Bikiel D, Martà MA, Nardini M, Bolognesi M, Viappiani C, Estrin D, Luque FJ. Ligand migration in Methanosarcina acetivorans protoglobin: effects of ligand binding and dimeric assembly. The Journal of Physical Chemistry. B. 115: 13771-80. PMID 21985496 DOI: 10.1021/Jp208562B |
0.441 |
|
| 2011 |
Iacaruso MF, Galli S, Martí M, Villalta JI, Estrin DA, Jares-Erijman EA, Pietrasanta LI. Structural model for p75(NTR)-TrkA intracellular domain interaction: a combined FRET and bioinformatics study. Journal of Molecular Biology. 414: 681-98. PMID 21978666 DOI: 10.1016/J.Jmb.2011.09.022 |
0.339 |
|
| 2011 |
Di Lella S, Sundblad V, Cerliani JP, Guardia CM, Estrin DA, Vasta GR, Rabinovich GA. When galectins recognize glycans: from biochemistry to physiology and back again. Biochemistry. 50: 7842-57. PMID 21848324 DOI: 10.1021/Bi201121M |
0.757 |
|
| 2011 |
Guardia CM, Gauto DF, Di Lella S, Rabinovich GA, Martà MA, Estrin DA. An integrated computational analysis of the structure, dynamics, and ligand binding interactions of the human galectin network. Journal of Chemical Information and Modeling. 51: 1918-30. PMID 21702482 DOI: 10.1021/Ci200180H |
0.767 |
|
| 2011 |
Lanzarotti E, Biekofsky RR, Estrin DA, Marti MA, Turjanski AG. Aromatic-aromatic interactions in proteins: Beyond the dimer Journal of Chemical Information and Modeling. 51: 1623-1633. PMID 21662246 DOI: 10.1021/Ci200062E |
0.372 |
|
| 2011 |
Forti F, Boechi L, Estrin DA, Marti MA. Comparing and combining implicit ligand sampling with multiple steered molecular dynamics to study ligand migration processes in heme proteins Journal of Computational Chemistry. 32: 2219-2231. PMID 21541958 DOI: 10.1002/Jcc.21805 |
0.426 |
|
| 2011 |
Arroyo Mañez P, Lu C, Boechi L, Martí MA, Shepherd M, Wilson JL, Poole RK, Luque FJ, Yeh SR, Estrin DA. Role of the distal hydrogen-bonding network in regulating oxygen affinity in the truncated hemoglobin III from Campylobacter jejuni. Biochemistry. 50: 3946-56. PMID 21476539 DOI: 10.1021/Bi101137N |
0.37 |
|
| 2011 |
Gauto DF, Di Lella S, Estrin DA, Monaco HL, Martí MA. Structural basis for ligand recognition in a mushroom lectin: Solvent structure as specificity predictor Carbohydrate Research. 346: 939-948. PMID 21453906 DOI: 10.1016/J.Carres.2011.02.016 |
0.419 |
|
| 2011 |
Boron I, Russo R, Boechi L, Cheng CH, di Prisco G, Estrin DA, Verde C, Nadra AD. Structure and dynamics of Antarctic fish neuroglobin assessed by computer simulations. Iubmb Life. 63: 206-13. PMID 21445852 DOI: 10.1002/Iub.444 |
0.371 |
|
| 2011 |
Boechi L, Martaì MA, Vergara A, Sica F, Mazzarella L, Estrin DA, Merlino A. Protonation of histidine 55 affects the oxygen access to heme in the alpha chain of the hemoglobin from the Antarctic fish Trematomus bernacchii Iubmb Life. 63: 175-182. PMID 21445848 DOI: 10.1002/Iub.436 |
0.352 |
|
| 2011 |
Moreno DM, Martí MA, De Biase PM, Estrin DA, Demicheli V, Radi R, Boechi L. Exploring the molecular basis of human manganese superoxide dismutase inactivation mediated by tyrosine 34 nitration Archives of Biochemistry and Biophysics. 507: 304-309. PMID 21167124 DOI: 10.1016/J.Abb.2010.12.011 |
0.42 |
|
| 2011 |
Pesce A, Nardini M, Dewilde S, Capece L, Martà MA, Congia S, Salter MD, Blouin GC, Estrin DA, Ascenzi P, Moens L, Bolognesi M, Olson JS. Ligand migration in the apolar tunnel of Cerebratulus lacteus mini-hemoglobin. The Journal of Biological Chemistry. 286: 5347-58. PMID 21147768 DOI: 10.1074/Jbc.M110.169045 |
0.392 |
|
| 2011 |
Howes BD, Giordano D, Boechi L, Russo R, Mucciacciaro S, Ciaccio C, Sinibaldi F, Fittipaldi M, Martà MA, Estrin DA, di Prisco G, Coletta M, Verde C, Smulevich G. The peculiar heme pocket of the 2/2 hemoglobin of cold-adapted Pseudoalteromonas haloplanktis TAC125. Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic Chemistry. 16: 299-311. PMID 21076847 DOI: 10.1007/S00775-010-0726-Y |
0.337 |
|
| 2011 |
Arroyo-Mañez P, Bikiel DE, Boechi L, Capece L, Di Lella S, Estrin DA, Martí MA, Moreno DM, Nadra AD, Petruk AA. Protein dynamics and ligand migration interplay as studied by computer simulation Biochimica Et Biophysica Acta - Proteins and Proteomics. 1814: 1054-1064. PMID 20797453 DOI: 10.1016/J.Bbapap.2010.08.005 |
0.413 |
|
| 2011 |
Kazhdan D, Perissinotti LL, Watanabe B, Eberlin MN, Milagre HMS, Vaz BG, Estrin DA, Doctorovich F. Coordinated nitroxyl anion is produced and released as nitrous oxide by the decomposition of iridium-coordinated nitrosothiols Inorganica Chimica Acta. 366: 85-90. DOI: 10.1016/J.Ica.2010.10.013 |
0.32 |
|
| 2011 |
Di Lella S, Caramelo JJ, Guardia CM, Martí MA, Rabinovich GA, Estrin DA. Unraveling Key Features of the Beta-Galactoside Binding Protein Galectin-1 in Interplay with Ligand Binding and Dimerization Equilibria Biophysical Journal. 100: 551a. DOI: 10.1016/J.Bpj.2010.12.3207 |
0.771 |
|
| 2011 |
Estrin DA, Capece L. Computer Simulation of Chemical Reactivity of Heme Proteins Biophysical Journal. 100: 379a. DOI: 10.1016/J.Bpj.2010.12.2259 |
0.448 |
|
| 2011 |
Lewis-Ballester A, Batabyal D, Egawa T, Lu C, Lin Y, Capece L, Martí M, Estrin D, Yeh S. Reaction Mechanism of Heme-Based Dioxygenases Biophysical Journal. 100: 221a. DOI: 10.1016/J.Bpj.2010.12.1419 |
0.337 |
|
| 2010 |
Droghetti E, Nicoletti FP, Bonamore A, Boechi L, Arroyo Mañez P, Estrin DA, Boffi A, Smulevich G, Feis A. Heme pocket structural properties of a bacterial truncated hemoglobin from thermobifida fusca Biochemistry. 49: 10394-10402. PMID 21049911 DOI: 10.1021/Bi101452K |
0.38 |
|
| 2010 |
Capece L, Arrar M, Roitberg AE, Yeh SR, Marti MA, Estrin DA. Substrate stereo-specificity in tryptophan dioxygenase and indoleamine 2,3-dioxygenase. Proteins. 78: 2961-72. PMID 20715188 DOI: 10.1002/Prot.22819 |
0.402 |
|
| 2010 |
Di Lella S, Martà MA, Croci DO, Guardia CM, DÃaz-Ricci JC, Rabinovich GA, Caramelo JJ, Estrin DA. Linking the structure and thermal stability of beta-galactoside-binding protein galectin-1 to ligand binding and dimerization equilibria. Biochemistry. 49: 7652-8. PMID 20666428 DOI: 10.1021/Bi100356G |
0.765 |
|
| 2010 |
Bikiel DE, Forti F, Boechi L, Nardini M, Luque FJ, Martà MA, Estrin DA. Role of heme distortion on oxygen affinity in heme proteins: the protoglobin case. The Journal of Physical Chemistry. B. 114: 8536-43. PMID 20524694 DOI: 10.1021/Jp102135P |
0.417 |
|
| 2010 |
Capece L, Lewis-Ballester A, Batabyal D, Di Russo N, Yeh SR, Estrin DA, Marti MA. The first step of the dioxygenation reaction carried out by tryptophan dioxygenase and indoleamine 2,3-dioxygenase as revealed by quantum mechanical/molecular mechanical studies. Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic Chemistry. 15: 811-23. PMID 20361220 DOI: 10.1007/S00775-010-0646-X |
0.4 |
|
| 2010 |
Rodriguez-Granillo A, Crespo A, Estrin DA, Wittung-Stafshede P. Copper-transfer mechanism from the human chaperone Atox1 to a metal-binding domain of Wilson disease protein. The Journal of Physical Chemistry. B. 114: 3698-706. PMID 20166696 DOI: 10.1021/Jp911208Z |
0.329 |
|
| 2010 |
Boechi L, Mañez PA, Javier Luque F, Marti MA, Estrin DA. Unraveling the molecular basis for ligand binding in truncated hemoglobins: The trHbO Bacillus subtilis case Proteins: Structure, Function and Bioinformatics. 78: 962-970. PMID 19899166 DOI: 10.1002/Prot.22620 |
0.486 |
|
| 2010 |
Yeh S, Lewis-Ballester A, Batabyal D, Egawa T, Lu C, Lin Y, Marti MA, Capece L, Estrin DA. Ferryl Intermediates in Heme-Based Dioxygenases Biophysical Journal. 98: 640a. DOI: 10.1016/J.Bpj.2009.12.3509 |
0.334 |
|
| 2009 |
De Biase PM, Paggi DA, Doctorovich F, Hildebrandt P, Estrin DA, Murgida DH, Marti MA. Molecular basis for the electric field modulation of cytochrome c structure and function Journal of the American Chemical Society. 131: 16248-16256. PMID 19886701 DOI: 10.1021/Ja906726N |
0.384 |
|
| 2009 |
Lewis-Ballester A, Batabyal D, Egawa T, Lu C, Lin Y, Marti MA, Capece L, Estrin DA, Yeh SR. Evidence for a ferryl intermediate in a heme-based dioxygenase. Proceedings of the National Academy of Sciences of the United States of America. 106: 17371-6. PMID 19805032 DOI: 10.1073/Pnas.0906655106 |
0.336 |
|
| 2009 |
Gauto DF, Di Lella S, Guardia CM, Estrin DA, Martí MA. Carbohydrate-binding proteins: Dissecting ligand structures through solvent environment occupancy. The Journal of Physical Chemistry. B. 113: 8717-24. PMID 19485380 DOI: 10.1021/Jp901196N |
0.742 |
|
| 2009 |
Lama A, Pawaria S, Bidon-Chanal A, Anand A, Gelpi JL, Arya S, Marti M, Estrin DA, Luque FJ, Dikshit KL. Role of pre-A motif in nitric oxide scavenging by truncated hemoglobin, HbN, of Mycobacterium tuberculosis Journal of Biological Chemistry. 284: 14457-14468. PMID 19329431 DOI: 10.1074/Jbc.M807436200 |
0.404 |
|
| 2009 |
Giordano D, Boechi L, Vergara A, Martà MA, Samuni U, Dantsker D, Grassi L, Estrin DA, Friedman JM, Mazzarella L, di Prisco G, Verde C. The hemoglobins of the sub-Antarctic fish Cottoperca gobio, a phyletically basal species--oxygen-binding equilibria, kinetics and molecular dynamics. The Febs Journal. 276: 2266-77. PMID 19292863 DOI: 10.1111/J.1742-4658.2009.06954.X |
0.408 |
|
| 2009 |
Martí MA, Estrin DA, Roitberg AE. Molecular basis for the pH dependent structural transition of Nitrophorin 4. The Journal of Physical Chemistry. B. 113: 2135-42. PMID 19170552 DOI: 10.1021/Jp808055E |
0.375 |
|
| 2009 |
Swails JM, Meng Y, Walker FA, Marti MA, Estrin DA, Roitberg AE. pH-dependent mechanism of nitric oxide release in nitrophorins 2 and 4. The Journal of Physical Chemistry. B. 113: 1192-201. PMID 19159340 DOI: 10.1021/Jp806906X |
0.304 |
|
| 2009 |
Capece L, Marti MA, Bidon-Chanal A, Nadra A, Luque FJ, Estrin DA. High pressure reveals structural determinants for globin hexacoordination: neuroglobin and myoglobin cases Proteins. 75: 885-894. PMID 19089945 DOI: 10.1002/Prot.22297 |
0.306 |
|
| 2009 |
Gauto DF, Di Lella S, Guardia CMA, Estrin DA, Martí MA. Carbohydrate-binding proteins: Dissecting ligand structures through solvent environment occupancy Journal of Physical Chemistry B. 113: 8717-8724. DOI: 10.1021/jp901196n |
0.355 |
|
| 2008 |
Dans PD, Crespo A, Estrin DA, Coitiño EL. Structural and Energetic Study of Cisplatin and Derivatives: Comparison of the Performance of Density Funtional Theory Implementations. Journal of Chemical Theory and Computation. 4: 740-50. PMID 26621089 DOI: 10.1021/Ct7002385 |
0.321 |
|
| 2008 |
Alvarez LD, Martà MA, Veleiro AS, Misico RI, Estrin DA, Pecci A, Burton G. Hemisuccinate of 21-hydroxy-6,19-epoxyprogesterone: a tissue-specific modulator of the glucocorticoid receptor. Chemmedchem. 3: 1869-77. PMID 18985652 DOI: 10.1002/Cmdc.200800256 |
0.311 |
|
| 2008 |
Perissinotti LL, Marti MA, Doctorovich F, Luque FJ, Estrin DA. A microscopic study of the deoxyhemoglobin-catalyzed generation of nitric oxide from nitrite anion Biochemistry. 47: 9793-9802. PMID 18717599 DOI: 10.1021/Bi801104C |
0.392 |
|
| 2008 |
Capece L, Estrin DA, Marti MA. Dynamical characterization of the heme NO oxygen binding (HNOX) domain. Insight into soluble guanylate cyclase allosteric transition Biochemistry. 47: 9416-9427. PMID 18702531 DOI: 10.1021/Bi800682K |
0.452 |
|
| 2008 |
Perissinotti LL, Leitus G, Shimon L, Estrin D, Doctorovich F. A unique family of stable and water-soluble S-nitrosothiol complexes Inorganic Chemistry. 47: 4723-4733. PMID 18465851 DOI: 10.1021/Ic7024999 |
0.348 |
|
| 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 |
0.413 |
|
| 2008 |
Boechi L, Martí MA, Milani M, Bolognesi M, Luque FJ, Estrin DA. Structural determinants of ligand migration in Mycobacterium tuberculosis truncated hemoglobin O Proteins: Structure, Function and Genetics. 73: 372-379. PMID 18433052 DOI: 10.1002/Prot.22072 |
0.431 |
|
| 2008 |
Fernández ML, Estrin DA, Bari SE. Theoretical insight into the hydroxylamine oxidoreductase mechanism Journal of Inorganic Biochemistry. 102: 1523-1530. PMID 18336913 DOI: 10.1016/J.Jinorgbio.2008.01.032 |
0.438 |
|
| 2008 |
Alvarez LD, Martà MA, Veleiro AS, Presman DM, Estrin DA, Pecci A, Burton G. Exploring the molecular basis of action of the passive antiglucocorticoid 21-hydroxy-6,19-epoxyprogesterone. Journal of Medicinal Chemistry. 51: 1352-60. PMID 18284186 DOI: 10.1021/Jm800007W |
0.378 |
|
| 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+ |
0.343 |
|
| 2008 |
Martí MA, González Lebrero MC, Roitberg AE, Estrin DA. Bond or cage effect: how nitrophorins transport and release nitric oxide. Journal of the American Chemical Society. 130: 1611-8. PMID 18189390 DOI: 10.1021/Ja075565A |
0.361 |
|
| 2008 |
Nadra AD, Martí MA, Pesce A, Bolognesi M, Estrin DA. Exploring the molecular basis of heme coordination in human neuroglobin Proteins: Structure, Function and Genetics. 71: 695-705. PMID 17975837 DOI: 10.1002/Prot.21814 |
0.414 |
|
| 2008 |
Bikiel DE, Bari SE, Doctorovich F, Estrin DA. DFT study on the reactivity of iron porphyrins tuned by ring substitution Journal of Inorganic Biochemistry. 102: 70-76. PMID 17723244 DOI: 10.1016/J.Jinorgbio.2007.07.018 |
0.356 |
|
| 2008 |
Di Salvo F, Estrin DA, Leitus G, Doctorovich F. Synthesis, structure, and reactivity of aliphatic primary nitrosamines stabilized by coordination to [IrCI5]2- Organometallics. 27: 1985-1995. DOI: 10.1021/Om700985H |
0.358 |
|
| 2008 |
Guardia CMA, González Lebrero MC, Bari SE, Estrin DA. QM-MM investigation of the reaction products between nitroxyl and O2 in aqueous solution Chemical Physics Letters. 463: 112-116. DOI: 10.1016/J.Cplett.2008.08.064 |
0.335 |
|
| 2007 |
González Lebrero MC, Estrin DA. QM-MM Investigation of the Reaction of Peroxynitrite with Carbon Dioxide in Water. Journal of Chemical Theory and Computation. 3: 1405-11. PMID 26633212 DOI: 10.1021/Ct700038W |
0.316 |
|
| 2007 |
Di Salvo F, Escola N, Scherlis DA, Estrin DA, Bondía C, Murgida D, Ramallo-López JM, Requejo FG, Shimon L, Doctorovich F. Electronic perturbation in a molecular nanowire of [IrCl 5(NO)]- units Chemistry - a European Journal. 13: 8428-8436. PMID 17636465 DOI: 10.1002/Chem.200601761 |
0.314 |
|
| 2007 |
Di Lella S, Martí MA, Alvarez RM, Estrin DA, Ricci JC. Characterization of the galectin-1 carbohydrate recognition domain in terms of solvent occupancy. The Journal of Physical Chemistry. B. 111: 7360-6. PMID 17523619 DOI: 10.1021/Jp068989K |
0.446 |
|
| 2007 |
Bidon-Chanal A, Martí MA, Estrin DA, Luque FJ. Dynamical regulation of ligand migration by a gate-opening molecular switch in truncated hemoglobin-N from Mycobacterium tuberculosis Journal of the American Chemical Society. 129: 6782-6788. PMID 17488073 DOI: 10.1021/Ja0689987 |
0.444 |
|
| 2007 |
Martí MA, Capece L, Bikiel DE, Falcone B, Estrin DA. Oxygen affinity controlled by dynamical distal conformations: The soybean leghemoglobin and the Paramecium caudatum hemoglobin cases Proteins: Structure, Function and Genetics. 68: 480-487. PMID 17469189 DOI: 10.1002/Prot.21454 |
0.456 |
|
| 2007 |
Sciaini G, Fernández-Prini R, Estrin DA, Marceca E. Short-range and long-range solvent effects on charge-transfer-to-solvent transitions of I- and K+ I- contact ion pair dissolved in supercritical ammonia Journal of Chemical Physics. 126. DOI: 10.1063/1.2723723 |
0.327 |
|
| 2007 |
Lella SD, Martí MA, Álvarez RMS, Estrin DA, Díaz Ricci JC. Characterization of the galectin-1 carbohydrate recognition domain in terms of solvent occupancy Journal of Physical Chemistry B. 111: 7360-7366. DOI: 10.1021/jp068989k |
0.337 |
|
| 2007 |
Suárez SA, Martí MA, De Biase PM, Estrin DA, Bari SE, Doctorovich F. HNO trapping and assisted decomposition of nitroxyl donors by ferric hemes Polyhedron. 26: 4673-4679. DOI: 10.1016/J.Poly.2007.05.040 |
0.409 |
|
| 2007 |
De Biase PM, Doctorovich F, Murgida DH, Estrin DA. Electric field effects on the reactivity of heme model systems Chemical Physics Letters. 434: 121-126. DOI: 10.1016/J.Cplett.2006.11.104 |
0.318 |
|
| 2006 |
Bikiel DE, Boechi L, Capece L, Crespo A, De Biase PM, Di Lella S, González Lebrero MC, Martí MA, Nadra AD, Perissinotti LL, Scherlis DA, Estrin DA. Modeling heme proteins using atomistic simulations Physical Chemistry Chemical Physics. 8: 5611-5628. PMID 17149482 DOI: 10.1039/B611741B |
0.416 |
|
| 2006 |
Capece L, Marti MA, Crespo A, Doctorovich F, Estrin DA. Heme protein oxygen affinity regulation exerted by proximal effects Journal of the American Chemical Society. 128: 12455-12461. PMID 16984195 DOI: 10.1021/Ja0620033 |
0.441 |
|
| 2006 |
Bidon-Chanal A, Martí MA, Crespo A, Milani M, Orozco M, Bolognesi M, Luque FJ, Estrin DA. Ligand-induced dynamical regulation of NO conversion in Mycobacterium tuberculosis truncated hemoglobin-N Proteins: Structure, Function and Genetics. 64: 457-464. PMID 16688782 DOI: 10.1002/Prot.21004 |
0.399 |
|
| 2006 |
Marti MA, Crespo A, Capece L, Boechi L, Bikiel DE, Scherlis DA, Estrin DA. Dioxygen affinity in heme proteins investigated by computer simulation Journal of Inorganic Biochemistry. 100: 761-770. PMID 16442625 DOI: 10.1016/J.Jinorgbio.2005.12.009 |
0.416 |
|
| 2006 |
Martà MA, Bikiel DE, Crespo A, Nardini M, Bolognesi M, Estrin DA. Two distinct heme distal site states define Cerebratulus lacteus mini-hemoglobin oxygen affinity. Proteins. 62: 641-8. PMID 16432879 DOI: 10.1002/Prot.20822 |
0.375 |
|
| 2006 |
Xiong H, Crespo A, Marti M, Estrin D, Roitberg AE. Free energy calculations with non-equilibrium methods: Applications of the Jarzynski relationship Theoretical Chemistry Accounts. 116: 338-346. DOI: 10.1007/S00214-005-0072-2 |
0.326 |
|
| 2005 |
Lebrero MCG, Perissinotti LL, Estrin DA. Solvent effects on peroxynitrite structure and properties from QM/MM simulations Journal of Physical Chemistry A. 109: 9598-9604. PMID 16866413 DOI: 10.1021/Jp054224L |
0.356 |
|
| 2005 |
Fernández ML, Martí MA, Crespo A, Estrin DA. Proximal effects in the modulation of nitric oxide synthase reactivity: a QM-MM study. Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic Chemistry. 10: 595-604. PMID 16133202 DOI: 10.1007/S00775-005-0004-6 |
0.402 |
|
| 2005 |
Bikiel DE, Di Salvo F, González Lebrero MC, Doctorovich F, Estrin DA. Solvation and structure of LiAlH(4) in ethereal solvents. Inorganic Chemistry. 44: 5286-92. PMID 16022527 DOI: 10.1021/Ic050330Q |
0.337 |
|
| 2005 |
Martí MA, Capece L, Crespo A, Doctorovich F, Estrin DA. Nitric oxide interaction with cytochrome c' and its relevance to guanylate cyclase. Why does the iron histidine bond break? Journal of the American Chemical Society. 127: 7721-8. PMID 15913362 DOI: 10.1021/Ja042870C |
0.409 |
|
| 2005 |
Crespo A, Martí MA, Estrin DA, Roitberg AE. Multiple-steering QM-MM calculation of the free energy profile in chorismate mutase. Journal of the American Chemical Society. 127: 6940-1. PMID 15884923 DOI: 10.1021/Ja0452830 |
0.321 |
|
| 2005 |
Crespo A, Martí MA, Kalko SG, Morreale A, Orozco M, Gelpi JL, Luque FJ, Estrin DA. Theoretical study of the truncated hemoglobin HbN: exploring the molecular basis of the NO detoxification mechanism. Journal of the American Chemical Society. 127: 4433-44. PMID 15783226 DOI: 10.1021/Ja0450004 |
0.471 |
|
| 2004 |
Turjanski AG, Estrin DA, Rosenstein RE, McCormick JE, Martin SR, Pastore A, Biekofsky RR, Martorana V. NMR and molecular dynamics studies of the interaction of melatonin with calmodulin. Protein Science : a Publication of the Protein Society. 13: 2925-38. PMID 15498938 DOI: 10.1110/Ps.04611404 |
0.351 |
|
| 2004 |
Biekofsky RR, Turjanski AG, Estrin DA, Feeney J, Pastore A. Ab initio study of NMR 15N chemical shift differences induced by Ca2+ binding to EF-hand proteins. Biochemistry. 43: 6554-64. PMID 15157088 DOI: 10.1021/Bi0497852 |
0.345 |
|
| 2003 |
Martí MA, Scherlis DA, Doctorovich FA, Ordejón P, Estrin DA. Modulation of the NO trans effect in heme proteins: implications for the activation of soluble guanylate cyclase. Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic Chemistry. 8: 595-600. PMID 12644910 DOI: 10.1007/S00775-003-0452-9 |
0.396 |
|
| 2003 |
Scherlis DA, Cymeryng CB, Estrin DA. Nitric oxide binding to ferric cytochrome P450: a computational study. Inorganic Chemistry. 39: 2352-9. PMID 12526496 DOI: 10.1021/Ic991191D |
0.401 |
|
| 2003 |
Crespo A, Scherlis DA, Martí MA, Ordejón P, Roitberg AE, Estrin DA. A DFT-based QM-MM approach designed for the treatment of large molecular systems: Application to chorismate mutase Journal of Physical Chemistry B. 107: 13728-13736. DOI: 10.1021/Jp036236H |
0.343 |
|
| 2002 |
González Lebrero MC, Bikiel DE, Dolores Elola M, Estrin DA, Roitberg AE. Solvent-induced symmetry breaking of nitrate ion in aqueous clusters: A quantum-classical simulation study Journal of Chemical Physics. 117: 2718. DOI: 10.1063/1.1490578 |
0.327 |
|
| 2002 |
Crespo A, Turjanski AG, Estrin DA. Electronic spectra of indolyl radicals: a time-dependent DFT study Chemical Physics Letters. 365: 15-21. DOI: 10.1016/S0009-2614(02)01333-7 |
0.302 |
|
| 2002 |
Asciutto E, Crespo A, Estrin DA. Thermal and solvent effects on the coordination structure of LiAlH4: a computational study Chemical Physics Letters. 353: 178-184. DOI: 10.1016/S0009-2614(02)00006-4 |
0.334 |
|
| 2002 |
Scherlis DA, Martí MA, Ordejón P, Estrin DA. Environment effects on chemical reactivity of heme proteins International Journal of Quantum Chemistry. 90: 1505-1514. DOI: 10.1002/Qua.10361 |
0.428 |
|
| 2002 |
Destaillats H, Turjanski AG, Estrin DA, Hoffmann MR. Molecular structure effects on the kinetics of hydroxyl radical addition to azo dyes Journal of Physical Organic Chemistry. 15: 287-292. DOI: 10.1002/Poc.480 |
0.354 |
|
| 2001 |
Turjanski AG, Sáenz DA, Doctorovich F, Estrin DA, Rosenstein RE. Nitrosation of melatonin by nitric oxide: a computational study. Journal of Pineal Research. 31: 97-101. PMID 11555163 DOI: 10.1034/J.1600-079X.2001.310201.X |
0.341 |
|
| 2001 |
González-Lebrero MC, Turjanski AG, Olabe JA, Estrin DA. Structure, solvation, and bonding in pentacyano(L)ferrate(II) ions (L=aliphatic amine): a density functional study Journal of Molecular Modeling. 7: 201-206. DOI: 10.1007/S008940100035 |
0.37 |
|
| 2000 |
Kohanoff J, Koval S, Estrin DA, Laria D, Abashkin Y. Concertedness and solvent effects in multiple proton transfer reactions: The formic acid dimer in solution The Journal of Chemical Physics. 112: 9498-9508. DOI: 10.1063/1.481585 |
0.34 |
|
| 2000 |
Elola MD, Marceca EJ, Laria D, Estrin DA. Computer simulation study of HNO 3 dissociation in aqueous clusters Chemical Physics Letters. 326: 509-514. DOI: 10.1016/S0009-2614(00)00841-1 |
0.303 |
|
| 1999 |
Rodriguez J, Laria D, Marceca EJ, Estrin DA. Isomerization, melting, and polarity of model water clusters: (H2O)6 and (H2O)8 The Journal of Chemical Physics. 110: 9039-9047. DOI: 10.1063/1.478824 |
0.351 |
|
| 1999 |
Elola MD, Estrin DA, Laria D. Hybrid Quantum Classical Molecular Dynamics Simulation of the Proton-Transfer Reaction of HO- with HBr in Aqueous Clusters Journal of Physical Chemistry A. 103: 5105-5112. DOI: 10.1021/Jp983678Y |
0.362 |
|
| 1999 |
Turjanski AG, Rosenstein RE, Estrin DA. Solvation and Conformational Properties of Melatonin: a Computational Study Journal of Molecular Modeling. 5: 271-280. DOI: 10.1007/S0089490050271 |
0.387 |
|
| 1998 |
Turjanski AG, Rosenstein RE, Estrin DA. Reactions of melatonin and related indoles with free radicals: a computational study. Journal of Medicinal Chemistry. 41: 3684-9. PMID 9733493 DOI: 10.1021/Jm980117M |
0.326 |
|
| 1998 |
Weht RO, Kohanoff J, Estrin DA, Chakravarty C. An ab initio path integral Monte Carlo simulation method for molecules and clusters: Application to Li4 and Li5+ The Journal of Chemical Physics. 108: 8848-8858. DOI: 10.1063/1.476331 |
0.319 |
|
| 1997 |
Estrin DA, Kohanoff J, Laria DH, Weht RO. Hybrid quantum and classical mechanical Monte Carlo simulations of the interaction of hydrogen chloride with solid water clusters Chemical Physics Letters. 280: 280-286. DOI: 10.1016/S0009-2614(97)01116-0 |
0.327 |
|
| 1996 |
Laria D, Kapral R, Estrin D, Ciccotti G. Molecular dynamics study of solvation effects on acid dissociation in aprotic media Journal of Chemical Physics. 104: 6560-6568. DOI: 10.1063/1.471375 |
0.319 |
|
| 1995 |
Paglieri L, Corongiu G, Estrin DA. Solvent effects in density functional calculations of uracil and cytosine tautomerism International Journal of Quantum Chemistry. 56: 615-625. DOI: 10.1002/Qua.560560517 |
0.319 |
|
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