Dario Estrin

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Marcelo MartiProf of Biological Chemistry, University of Buenos AiresVerified email at qi.fcen.uba.ar
Leonardo BoechiUniversity of Buenos AiresVerified email at aristas.com.ar
Fabio DoctorovichUniversity of Buenos Aires | UBA · FCEN | INQUIMAE · CONICETVerified email at qi.fcen.uba.ar
Alejandro CrespoAmgenVerified email at amgen.com
Javier LuqueUniversity of Barcelona - Institut of BiomedicineVerified email at ub.edu
Ari ZeidaDepartamento de Bioquímica y Centro de Investigaciones Biomédicas, Facultad de Medicina, UniversidadVerified email at fmed.edu.uy
Sara E. BariInstituto de Química Física de los Materiales, Medio Ambiente y Energía (INQUIMAE) - UBA / CONICETVerified email at qi.fcen.uba.ar
Damian ScherlisUniversidad de Buenos AiresVerified email at qi.fcen.uba.ar
Adrian RoitbergFrank Harris Professor. Department of Chemistry. University of Florida.Verified email at ufl.edu
Adrian TurjanskiProfessor of Bioinformatics, Department of Biological Chemistry, University of Buenos AiresVerified email at qb.fcen.uba.ar
Damian BikielINQUIMAE-CONICETVerified email at qi.fcen.uba.ar
Giulietta SmulevichUniversità di FirenzeVerified email at unifi.it
Juan Pablo BustamanteUniversidad de Buenos AiresVerified email at qi.fcen.uba.ar
Alejandro Daniel NadraUBA - CONICETVerified email at qi.fcen.uba.ar
Alessandro FeisDepartment of Chemistry "Ugo Schiff", University of Florence, ItalyVerified email at unifi.it
Carlos M GuardiaHead of the Placental Cell Biology Group, NIEHS/NIH, Durham (NC), USAVerified email at nih.gov
Alberto BoffiSapienza UniversityVerified email at uniroma1.it
Luca PaglieriPolitecnico di MilanoVerified email at polimi.it
Gabriel RabinovichInstituto de Biología y Medicina Experimental, CONICET and University of Buenos Aires, ArgentinaVerified email at ibyme.conicet.gov.ar
Martino BolognesiProfessor of Biochemistry, University of MilanoVerified email at unimi.it

Dario Estrin

university of buenos aires (UBA)- INQUIMAE - CONICET

Verified email at qi.fcen.uba.ar

computational biochemistry


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When galectins recognize glycans: from biochemistry to physiology and back again S Di Lella, V Sundblad, JP Cerliani, CM Guardia, DA Estrin, GR Vasta, ... Biochemistry 50 (37), 7842-7857, 2011	341	2011
Small clusters of water molecules using density functional theory DA Estrin, L Paglieri, G Corongiu, E Clementi The Journal of Physical Chemistry 100 (21), 8701-8711, 1996	242	1996
pH-Dependent Conformational Changes in Proteins and Their Effect on Experimental pK_as: The Case of Nitrophorin 4 NV Di Russo, DA Estrin, MA Martí, AE Roitberg PLoS computational biology 8 (11), e1002761, 2012	188	2012
Spectroscopy in complex environments from QM–MM simulations UN Morzan, DJ Alonso de Armino, NO Foglia, F Ramirez, ... Chemical reviews 118 (7), 4071-4113, 2018	182	2018
A density functional study of tautomerism of uracil and cytosine DA Estrin, L Paglieri, G Corongiu The Journal of Physical Chemistry 98 (22), 5653-5660, 1994	176	1994
A DFT-based QM-MM approach designed for the treatment of large molecular systems: Application to chorismate mutase A Crespo, DA Scherlis, MA Martí, P Ordejón, AE Roitberg, DA Estrin The Journal of Physical Chemistry B 107 (49), 13728-13736, 2003	156	2003
The catalytic mechanism of peptidylglycine α-hydroxylating monooxygenase investigated by computer simulation A Crespo, MA Martí, AE Roitberg, LM Amzel, DA Estrin Journal of the American Chemical Society 128 (39), 12817-12828, 2006	155	2006
Aromatic–aromatic interactions in proteins: beyond the dimer E Lanzarotti, RR Biekofsky, DA Estrin, MA Marti, AG Turjanski Journal of chemical information and modeling 51 (7), 1623-1633, 2011	144	2011
Evidence for a ferryl intermediate in a heme-based dioxygenase A Lewis-Ballester, D Batabyal, T Egawa, C Lu, Y Lin, MA Marti, L Capece, ... Proceedings of the National Academy of Sciences 106 (41), 17371-17376, 2009	143	2009
Theoretical study of the truncated hemoglobin HbN: exploring the molecular basis of the NO detoxification mechanism A Crespo, MA Martí, SG Kalko, A Morreale, M Orozco, JL Gelpi, FJ Luque, ... Journal of the American Chemical Society 127 (12), 4433-4444, 2005	143	2005
Multiple-steering QM− MM calculation of the free energy profile in chorismate mutase A Crespo, MA Martí, DA Estrin, AE Roitberg Journal of the American Chemical Society 127 (19), 6940-6941, 2005	132	2005
Discrimination of nitroxyl and nitric oxide by water-soluble Mn (III) porphyrins MA Martí, SE Bari, DA Estrin, F Doctorovich Journal of the American Chemical Society 127 (13), 4680-4684, 2005	132	2005
Naturally occurring fluorescence in frogs C Taboada, AE Brunetti, FN Pedron, F Carnevale Neto, DA Estrin, SE Bari, ... Proceedings of the National Academy of Sciences 114 (14), 3672-3677, 2017	122	2017
Ligand‐induced dynamical regulation of NO conversion in Mycobacterium tuberculosis truncated hemoglobin‐N A Bidon‐Chanal, MA Martí, A Crespo, M Milani, M Orozco, M Bolognesi, ... Proteins: Structure, Function, and Bioinformatics 64 (2), 457-464, 2006	114	2006
Dioxygen affinity in heme proteins investigated by computer simulation MA Marti, A Crespo, L Capece, L Boechi, DE Bikiel, DA Scherlis, ... Journal of inorganic biochemistry 100 (4), 761-770, 2006	108	2006
Scavenging of NO by melatonin AG Turjanski, F Leonik, DA Estrin, RE Rosenstein, F Doctorovich Journal of the American Chemical Society 122 (42), 10468-10469, 2000	103	2000
Heme protein oxygen affinity regulation exerted by proximal effects L Capece, MA Marti, A Crespo, F Doctorovich, DA Estrin Journal of the American Chemical Society 128 (38), 12455-12461, 2006	102	2006
Reactions of melatonin and related indoles with free radicals: a computational study AG Turjanski, RE Rosenstein, DA Estrin Journal of medicinal chemistry 41 (19), 3684-3689, 1998	99	1998
Acidity and nucleophilic reactivity of glutathione persulfide D Benchoam, JA Semelak, E Cuevasanta, M Mastrogiovanni, ... Journal of Biological Chemistry 295 (46), 15466-15481, 2020	98	2020
Fast nitroxyl trapping by ferric porphyrins SE Bari, MA Martí, VT Amorebieta, DA Estrin, F Doctorovich Journal of the American Chemical Society 125 (50), 15272-15273, 2003	97	2003

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