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 ic.fcen.uba.ar
Fabio DoctorovichUniversity of Buenos Aires | UBA · FCEN | INQUIMAE · CONICETVerified email at qi.fcen.uba.ar
Alejandro CrespoComp. Chem. EMD SeronoVerified email at emdserono.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
Damian ScherlisUniversidad de Buenos AiresVerified email at qi.fcen.uba.ar
Adrian TurjanskiProfessor of Bioinformatics, Department of Biological Chemistry, University of Buenos AiresVerified email at qi.fcen.uba.ar
Adrian RoitbergUniversity of Florida, Chemistry DepartmentVerified email at ufl.edu
Sara E. BariInstituto de Química Física de los Materiales, Medio Ambiente y Energía (INQUIMAE) - UBA / CONICETVerified email at qi.fcen.uba.ar
Damian BikielINQUIMAE-CONICETVerified email at qi.fcen.uba.ar
Alejandro Daniel NadraUBA - CONICETVerified email at qi.fcen.uba.ar
Juan Pablo BustamanteUniversidad de Buenos AiresVerified email at qi.fcen.uba.ar
Giulietta SmulevichUniversità di FirenzeVerified email at unifi.it
Luca PaglieriPolitecnico di MilanoVerified email at polimi.it
Carlos M GuardiaHead of the Placental Cell Biology Group, NIEHS/NIH, Durham (NC), USAVerified email at nih.gov
Martino BolognesiProfessor of Biochemistry, University of MilanoVerified email at unimi.it
Gabriel RabinovichInstituto de Biología y Medicina Experimental, CONICET and University of Buenos Aires, ArgentinaVerified email at ibyme.conicet.gov.ar
Alessandro FeisDepartment of Chemistry "Ugo Schiff", University of Florence, ItalyVerified email at unifi.it
Alberto BoffiSapienza UniversityVerified email at uniroma1.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	296	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	233	1996
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	173	1994
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	149	2012
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	146	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	137	2006
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	130	2005
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	126	2011
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	124	2005
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	122	2018
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	121	2009
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	120	2005
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	110	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	99	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	99	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	93	2006
Structure and spin‐state energetics of an iron porphyrin model: An assessment of theoretical methods DA Scherlis, DA Estrin International journal of quantum chemistry 87 (3), 158-166, 2002	92	2002
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	91	2003
Isomerization, melting, and polarity of model water clusters: and J Rodriguez, D Laria, EJ Marceca, DA Estrin The Journal of chemical physics 110 (18), 9039-9047, 1999	91	1999
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	91	1998

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