CLEMENTE, CAMILA M.; CAPECE, LUCIANA; MARTÍ, MARCELO A.

Best Practices on QM/MM Simulations of Biological Systems

JOURNAL OF CHEMICAL INFORMATION AND MODELING; Año: 2023 vol. 63 p. 2609 - 2627

LIMA, SOFÍA; BLANCO, JUAN; OLIVIERI, FEDERICO; IMELIO, JUAN A.; NIEVES, MARCOS; CARRIÓN, FEDERICO; ALVAREZ, BEATRIZ; BUSCHIAZZO, ALEJANDRO; MARTI, MARCELO A.; TRAJTENBERG, FELIPE

An allosteric switch ensures efficient unidirectional information transmission by the histidine kinase DesK from Bacillus subtilis

Science Signaling; Año: 2023 vol. 16

MARTÍN, MARIANO; BRUNELLO, FRANCO G.; MODENUTTI, CARLOS P.; NICOLA, JUAN P.; MARTI, MARCELO A.

MotSASi: Functional short linear motifs (SLiMs) prediction based on genomic single nucleotide variants and structural data

BIOCHIMIE; Año: 2022 vol. 197 p. 59 - 73

MARTIN, AYELEN; FERNANDEZ, MARÍA CELIA; CATTANEO, ELIZABETH R.; SCHUSTER, CLAUDIO D.; VENARA, MARCELA; CLÉMENT, FLORENCIA; BERENSTEIN, ARIEL; LOMBARDI, MERCEDES GARCÍA; BERGADÁ, IGNACIO; GUTIERREZ, MARIANA; MARTÍ, MARCELO A.; GONZALEZ-BARO, MARÍA R.; PENNISI, PATRICIA A.

Type 1 Insulin-Like Growth Factor Receptor Nuclear Localization in High-Grade Glioma Cells Enhances Motility, Metabolism, and In Vivo Tumorigenesis

Frontiers in Endocrinology; Año: 2022 vol. 13

BURASTERO, OSVALDO; CABRERA, MARISOL; LOPEZ, ELIAS D.; DEFELIPE, LUCAS A.; ARCON, JUAN PABLO; DURÁN, ROSARIO; MARTI, MARCELO A.; TURJANSKI, ADRIAN G.

Specificity and Reactivity of Mycobacterium tuberculosis Serine/Threonine Kinases PknG and PknB

JOURNAL OF CHEMICAL INFORMATION AND MODELING; Año: 2022 vol. 62 p. 1723 - 1733

BURASTERO, OSVALDO; DEFELIPE, LUCAS A.; GOLA, GABRIEL; TATEOSIAN, NANCY L.; LOPEZ, ELIAS D.; MARTINENA, CAMILA BELEN; ARCON, JUAN PABLO; TRAIAN, MARTÍN DODES; WETZLER, DIANA E.; BENTO, ISABEL; BARRIL, XAVIER; RAMIREZ, JAVIER; MARTI, MARCELO A.; GARCIA-ALAI, MARIA M.; TURJANSKI, ADRIÁN G.

Cosolvent Sites-Based Discovery of Mycobacterium Tuberculosis Protein Kinase G Inhibitors

JOURNAL OF MEDICINAL CHEMISTRY; Año: 2022 vol. 65 p. 9691 - 9705

KEITELMAN, IRENE A.; SHIROMIZU, CAROLINA M.; ZGAJNAR, NADIA R.; DANIELIÁN, SILVIA; JANCIC, CAROLINA C.; MARTÍ, MARCELO A.; FUENTES, FEDERICO; YANCOSKI, JUDITH; VERA AGUILAR, DOUGLAS; ROSSO, DAVID A.; GORIS, VERÓNICA; BUDA, GUADALUPE; KATSICAS, MARÍA MARTHA; GALIGNIANA, MARIO D.; GALLETTI, JEREMÍAS G.; SABBIONE, FLORENCIA; TREVANI, ANALIA S.

The interplay between serine proteases and caspase-1 regulates the autophagy-mediated secretion of Interleukin-1 beta in human neutrophils

Frontiers in Immunology; Año: 2022 vol. 13

MAYOL, GONZALO F.; DEFELIPE, LUCAS A.; ARCON, JUAN PABLO; TURJANSKI, ADRIAN G.; MARTI, MARCELO A.

Solvent Sites Improve Docking Performance of Protein-Protein Complexes and Protein-Protein Interface-Targeted Drugs

JOURNAL OF CHEMICAL INFORMATION AND MODELING; Año: 2022 vol. 62 p. 3577 - 3588

CASTRO, SEBASTIÁN; BRUNELLO, FRANCO G.; SANSÓ, GABRIELA; SCAGLIA, PAULA; ESNAOLA AZCOITI, MARÍA; IZQUIERDO, AGUSTÍN; VILLEGAS, FLORENCIA; BERGADÁ, IGNACIO; ROPELATO, MARÍA GABRIELA; MARTÍ, MARCELO A.; REY, RODOLFO A.; GRINSPON, ROMINA P.

Delayed Puberty Due to a WDR11 Truncation at Its N-Terminal Domain Leading to a Mild Form of Ciliopathy Presenting With Dissociated Central Hypogonadism: Case Report

Frontiers in Pediatrics; Año: 2022 vol. 10

SEVALKAR, RITESH R.; GLASGOW, JOEL N.; PETTINATI, MARTÍN; MARTI, MARCELO A.; REDDY, VINEEL P.; BASU, SWATI; ALIPOUR, ELMIRA; KIM-SHAPIRO, DANIEL B.; ESTRIN, DARIO A.; LANCASTER, JACK R.; STEYN, ADRIE J.C.

Mycobacterium tuberculosis DosS binds H2S through its Fe3+ heme iron to regulate the DosR dormancy regulon

Redox Biology; Año: 2022 vol. 52

URDÁNIZ, ESTEFANÍA; MARTÍN, MARIANO; PAYASLIÁN, FLORENCIA; DEFELIPE, LUCAS ALFREDO; DODES, MARTÍN; MARTINEZ, MARIANO; ALZARI, PEDRO M.; CABRERA, GABRIELA; MARTÍ, MARCELO ADRIÁN; PIURI, MARIANA

Gp29 LysA of mycobacteriophage TM4 can hydrolyze peptidoglycan through an N-acetyl-muramoyl-L-alanine amidase activity

BIOCHIMICA ET BIOPHYSICA ACTA-PROTEINS AND PROTEOMICS; Año: 2022 vol. 1870

MENDEZ, RODRIGO; IQBAL, SUMAIYA; VISHNOPOLSKA, SEBASTIÁN; MARTINEZ, CINTHIA; DIBNER, GLENDA; ALIANO, ROCIO; ZAIAT, JONATHAN; BIAGIOLI, GERMÁN; FERNANDEZ, CECILIA; TURJANSKI, ADRIAN; CAMPBELL, ARTHUR J; MERCADO, GRACIELA; MARTI, MARCELO A.

Oculocutaneous albinism type 1B associated with a functionally significant tyrosinase gene polymorphism detected with Whole Exome Sequencing

OPHTHALMIC GENETICS; Año: 2021 vol. 42 p. 291 - 295

ARCON, JUAN PABLO; TURJANSKI, ADRIÁN G.; MARTÍ, MARCELO A.; FORLI, STEFANO

Biased Docking for Protein–Ligand Pose Prediction

METHODS IN MOLECULAR BIOLOGY (CLIFTON, N.J.); Año: 2021 vol. 2266 p. 39 - 72

WAWRZINEK, ROBERT; WAMHOFF, EIKE-CHRISTIAN; LEFEBRE, JONATHAN; RENTZSCH, MAREIKE; BACHEM, GUNNAR; DOMENICONI, GARY; SCHULZE, JESSICA; FUCHSBERGER, FELIX F.; ZHANG, HENGXI; MODENUTTI, CARLOS; SCHNIRCH, LENNART; MARTI, MARCELO A.; SCHWARDT, OLIVER; BRÄUTIGAM, MARIA; GUBERMAN, MÓNICA; HAUCK, DIRK; SEEBERGER, PETER H.; SEITZ, OLIVER; TITZ, ALEXANDER; ERNST, BEAT; RADEMACHER, CHRISTOPH

A Remote Secondary Binding Pocket Promotes Heteromultivalent Targeting of DC-SIGN

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY; Año: 2021 vol. 143 p. 18977 - 18988

GEYSELS, ROMINA CELESTE; PEYRET, VICTORIA; MARTÍN, MARIANO; NAZAR, MAGALÍ; REALE, CARLA; BERNAL BARQUERO, CARLOS EDUARDO; MIRANDA, LUCAS; MARTÍ, MARCELO ADRIÁN; VITO, PASQUALE; MASINI-REPISO, ANA MARÍA; NICOLA, JUAN PABLO

The Transcription Factor NF-κB Mediates Thyrotropin-Stimulated Expression of Thyroid Differentiation Markers

THYROID; Año: 2021 vol. 31 p. 299 - 314

GERGICS, PETER; SMITH, CATHY; BANDO, HIRONORI; JORGE, ALEXANDER A.L.; ROCKSTROH-LIPPOLD, DENISE; VISHNOPOLSKA, SEBASTIAN A.; CASTINETTI, FREDERIC; MAKSUTOVA, MARIAM; CARVALHO, LUCIANI RENATA SILVEIRA; HOPPMANN, JULIA; MARTÍNEZ MAYER, JULIÁN; ALBAREL, FRÉDÉRIQUE; BRASLAVSKY, DEBORA; KESELMAN, ANA; BERGADÁ, IGNACIO; MARTÍ, MARCELO A.; SAVEANU, ALEXANDRU; BARLIER, ANNE; ABOU JAMRA, RAMI; GUO, MICHAEL H.; DAUBER, ANDREW; NAKAGUMA, MARILENA; MENDONCA, BERENICE B.; JAYAKODY, SAJINI N.; OZEL, A. BILGE; FANG, QING; MA, QIANYI; LI, JUN Z.; BRUE, THIERRY; PÉREZ MILLÁN, MARÍA INES; ARNHOLD, IVO J.P.; PFAEFFLE, ROLAND; KITZMAN, JACOB O.; CAMPER, SALLY A.

High-throughput splicing assays identify missense and silent splice-disruptive POU1F1 variants underlying pituitary hormone deficiency

AMERICAN JOURNAL OF HUMAN GENETICS; Año: 2021 vol. 108 p. 1526 - 1539

SERRAL, FEDERICO; CASTELLO, FLORENCIA A.; SOSA, EZEQUIEL J.; PARDO, AGUSTÍN M.; PALUMBO, MIRANDA CLARA; MODENUTTI, CARLOS; PALOMINO, MARÍA MERCEDES; LAZAROWSKI, ALBERTO; AUZMENDI, JERÓNIMO; RAMOS, PABLO IVAN P.; NICOLÁS, MARISA F.; TURJANSKI, ADRIÁN G.; MARTÍ, MARCELO A.; FERNÁNDEZ DO PORTO, DARÍO

From Genome to Drugs: New Approaches in Antimicrobial Discovery

Frontiers in Pharmacology; Año: 2021 vol. 12

HAMMERSCHMID, DIETMAR; GERMANI, FRANCESCA; DRUSIN, SALVADOR I.; FAGNEN, CHARLINE; SCHUSTER, CLAUDIO D.; HOOGEWIJS, DAVID; MARTI, MARCELO A.; VENIEN-BRYAN, CATHERINE; MOENS, LUC; VAN DOORSLAER, SABINE; SOBOTT, FRANK; DEWILDE, SYLVIA

Structural modeling of a novel membrane-bound globin-coupled sensor in Geobacter sulfurreducens

Computational and Structural Biotechnology Journal; Año: 2021 vol. 19 p. 1874 - 1888

MARTÍN, MARIANO; MODENUTTI, CARLOS PABLO; GIL ROSAS, MAUCO LUCAS; PEYRET, VICTORIA; GEYSELS, ROMINA CELESTE; BERNAL BARQUERO, CARLOS EDUARDO; SOBRERO, GABRIELA; MUÑOZ, LILIANA; SIGNORINO, MALVINA; TESTA, GRACIELA; MIRAS, MIRTA BEATRIZ; MASINI-REPISO, ANA MARÍA; CALCATERRA, NORA BEATRIZ; COUX, GABRIELA; CARRASCO, NANCY; MARTÍ, MARCELO ADRIÁN; NICOLA, JUAN PABLO

A Novel SLC5A5 Variant Reveals the Crucial Role of Kinesin Light Chain 2 in Thyroid Hormonogenesis

JOURNAL OF CLINICAL ENDOCRINOLOGY AND METABOLISM; Año: 2021 vol. 106 p. 1867 - 1881

VISHNOPOLSKA, SEBASTIAN ALEXIS; MERCOGLIANO, MARIA FLORENCIA; CAMILLETTI, MARIA ANDREA; MORTENSEN, AMANDA HELEN; BRASLAVSKY, DEBORA; KESELMAN, ANA; BERGADÁ, IGNACIO; OLIVIERI, FEDERICO; MIRANDA, LUCAS; MARINO, ROXANA; RAMÍREZ, PABLO; PÉREZ GARRIDO, NATALIA; PATIÑO MEJIA, HELEN; CIACCIO, MARTA; DI PALMA, MARIA ISABEL; BELGOROSKY, ALICIA; MARTÍ, MARCELO ADRIAN; KITZMAN, JACOB OTTO; CAMPER, SALLY ANN; PÉREZ-MILLÁN, MARIA INES

Comprehensive Identification of Pathogenic Gene Variants in Patients with Neuroendocrine Disorders

JOURNAL OF CLINICAL ENDOCRINOLOGY AND METABOLISM; Año: 2021 vol. 106 p. 1956 - 1976

MODENUTTI, CARLOS P.; BLANCO CAPURRO, JUAN I.; IBBA, ROBERTA; ALONZI, DOMINIC S.; SONG, MAURO N.; VASILJEVI?, SNE?ANA; KUMAR, ABHINAV; CHANDRAN, ANU V.; TAX, GABOR; MARTI, LUCIA; HILL, JOHAN C.; LIA, ANDREA; HENSEN, MARIO; WAKSMAN, THOMAS; RUSHTON, JONATHAN; RUBICHI, SIMONE; SANTINO, ANGELO; MARTÍ, MARCELO A.; ZITZMANN, NICOLE; ROVERSI, PIETRO

Clamping, bending, and twisting inter-domain motions in the misfold-recognizing portion of UDP-glucose: Glycoprotein glucosyltransferase

STRUCTURE WITH FOLDING & DESIGN.; Año: 2021 vol. 29 p. 357 - 370

LANZAROTTI, ESTEBAN; DEFELIPE, LUCAS A.; MARTI, MARCELO A.; TURJANSKI, ADRIÁN G.

Aromatic clusters in protein-protein and protein-drug complexes

Journal of Cheminformatics; Año: 2020 vol. 12

LOPEZ, ELIAS D.; BURASTERO, OSVALDO; ARCON, JUAN P.; DEFELIPE, LUCAS A.; AHN, NATALIE G.; MARTI, MARCELO A.; TURJANSKI, ADRIAN G.

Kinase Activation by Small Conformational Changes

JOURNAL OF CHEMICAL INFORMATION AND MODELING; Año: 2020 vol. 60 p. 821 - 832

FAGO, ANGELA; NATARAJAN, CHANDRASEKHAR; PETTINATI, MARTÍN; HOFFMANN, FEDERICO G.; WANG, TOBIAS; WEBER, X ROY E.; DRUSIN, X SALVADOR I.; ISSOGLIO, X FEDERICO; MARTÍ, MARCELO A.; ESTRIN, DARÍO; STORZ, X JAY F.

Structure and function of crocodilian hemoglobins and allosteric regulation by chloride, ATP, and CO2

AMERICAN JOURNAL OF PHYSIOLOGY-REGULATORY, INTEGRATIVE AND COMPARATIVE PHYSIOLOGY; Año: 2020 vol. 318 p. 657 - 667

ÁLVAREZ, LUCÍA; SUÁREZ, SEBASTIÁN A.; GONZÁLEZ, PABLO J.; BRONDINO, CARLOS D.; DOCTOROVICH, FABIO; MARTÍ, MARCELO A.

The Underlying Mechanism of HNO Production by the Myoglobin-Mediated Oxidation of Hydroxylamine

INORGANIC CHEMISTRY; Año: 2020 vol. 59 p. 7939 - 7952

BUDA, GUADALUPE; VALDEZ, RITA MARÍA; BIAGIOLI, GERMAN; OLIVIERI, FEDERICO A.; AFFRANCHINO, NICOLÁS; BOUSO, CAROLINA; LOTERSZTEIN, VANESA; BOGUNOVIC, DUSAN; BUSTAMANTE, JACINTA; MARTÍ, MARCELO A.

Inflammatory cutaneous lesions and pulmonary manifestations in a new patient with autosomal recessive ISG15 deficiency case report

Allergy, Asthma and Clinical Immunology; Año: 2020 vol. 16

MARTIN-FERNANDEZ, MARTA; BRAVO GARCÍA-MORATO, MARÍA; GRUBER, CONOR; MURIAS LOZA, SARA; MALIK, MUHAMMAD NASIR HAYAT; ALSOHIME, FAHAD; ALAKEEL, ABDULLAH; VALDEZ, RITA; BUTA, SOFIJA; BUDA, GUADALUPE; MARTI, MARCELO A.; LARRALDE, MARGARITA; BOISSON, BERTRAND; FEITO RODRIGUEZ, MARTA; QIU, XUEER; CHRABIEH, MAYA; AL AYED, MOHAMMED; AL MUHSEN, SALEH; DESAI, JIGAR V.; FERRE, ELISE M.N.; ROSENZWEIG, SERGIO D.; AMADOR-BORRERO, BLANCA; BRAVO-GALLEGO, LUZ YADIRA; OLMER, RUTH; MERKERT, SYLVIA; BRET, MONTSERRAT; SOOD, AMIKA K.; AL-RABIAAH, ABDULKARIM; TEMSAH, MOHAMAD HANI; HALWANI, RABIH; HERNANDEZ, MICHELLE; PESSLER, FRANK; CASANOVA, JEAN-LAURENT; BUSTAMANTE, JACINTA; LIONAKIS, MICHAIL S.; BOGUNOVIC, DUSAN

Systemic Type I IFN Inflammation in Human ISG15 Deficiency Leads to Necrotizing Skin Lesions

Cell Reports; Año: 2020 vol. 31

CALANDRA, CRISTIAN R.; BUDA, GUADALUPE; VISHNOPOLSKA, SEBASTIAN A.; OLIVERI, JAEN; OLIVIERI, FEDERICO A.; PÉREZ MILLÁN, MARÍA I.; BIAGIOLI, GERMAN; MIQUELINI, LUIS A.; PELLENE, ALEJANDRO L.; MARTI, MARCELO A.

Spastic ataxia with eye-of-the-tiger-like sign in 4 siblings due to novel compound heterozygous AFG3L2 mutation

PARKINSONISM & RELATED DISORDERS; Año: 2020 vol. 73 p. 52 - 54

OLIVIERI, FEDERICO A.; BURASTERO, OSVALDO; DRUSIN, SALVADOR I.; DEFELIPE, LUCAS A.; WETZLER, DIANA E.; TURJANSKI, ADRIÁN; MARTI, MARCELO

Conformational and Reaction Dynamic Coupling in Histidine Kinases: Insights from Hybrid QM/MM Simulations

JOURNAL OF CHEMICAL INFORMATION AND MODELING; Año: 2020 vol. 60 p. 833 - 842

MARTÍN, MARIANO; MODENUTTI, CARLOS PABLO; PEYRET, VICTORIA; GEYSELS, ROMINA CELESTE; DARROUZET, ELISABETH; POURCHER, THIERRY; MASINI-REPISO, ANA MARÍA; MARTÍ, MARCELO ADRIÁN; CARRASCO, NANCY; NICOLA, JUAN PABLO

A Carboxy-Terminal Monoleucine-Based Motif Participates in the Basolateral Targeting of the Na+/I- Symporter

Endocrinology; Año: 2019 vol. 160 p. 156 - 168

ARCON, JUAN PABLO; MODENUTTI, CARLOS P; AVENDAÑO, DEMIAN; LOPEZ, ELIAS D; DEFELIPE, LUCAS A; AMBROSIO, FRANCESCA ALESSANDRA; TURJANSKI, ADRIAN G; FORLI, STEFANO; MARTI, MARCELO A

AutoDock Bias: improving binding mode prediction and virtual screening using known protein–ligand interactions

BIOINFORMATICS (OXFORD, ENGLAND); Año: 2019

ARCON, JUAN PABLO; DEFELIPE, LUCAS A.; LOPEZ, ELIAS D.; BURASTERO, OSVALDO; MODENUTTI, CARLOS P.; BARRIL, XAVIER; MARTI, MARCELO A.; TURJANSKI, ADRIAN G.

Cosolvent-Based Protein Pharmacophore for Ligand Enrichment in Virtual Screening

JOURNAL OF CHEMICAL INFORMATION AND MODELING; Año: 2019 vol. 59 p. 3572 - 3583

MODENUTTI, CARLOS P.; CAPURRO, JUAN I. BLANCO; DI LELLA, SANTIAGO; MARTÍ, MARCELO A.

The Structural Biology of Galectin-Ligand Recognition: Current Advances in Modeling Tools, Protein Engineering, and Inhibitor Design

Frontiers in Chemistry; Año: 2019 vol. 7

CALANDRA, CRISTIAN R.; MOCARBEL, YAMILE; VISHNOPOLSKA, SEBASTIAN A.; TONEGUZZO, VANESSA; OLIVERI, JAEN; CAZADO, ENRIQUE CARLOS; BIAGIOLI, GERMAN; TURJANKSI, ADRIÁN G.; MARTI, MARCELO

Gordon Holmes Syndrome Caused by RNF216 Novel Mutation in 2 Argentinean Siblings

Movement Disorders Clinical Practice; Año: 2019 vol. 6 p. 259 - 262

GALIZIA, JORDANA; ACOSTA, MARIANO PRADO; URDÁNIZ, ESTEFANÍA; MARTÍ, MARCELO A.; PIURI, MARIANA

Evaluation of nitroxyl donors’ effect on mycobacteria

Tuberculosis (Edinb); Año: 2018 vol. 109 p. 35 - 40

PÉREZ MILLÁN, MARÍA I.; VISHNOPOLSKA, SEBASTIAN A.; DALY, ALEXANDRE Z.; BUSTAMANTE, JUAN P.; SEILICOVICH, ADRIANA; BERGADÁ, IGNACIO; BRASLAVSKY, DÉBORA; KESELMAN, ANA C.; LEMONS, ROSEMARY M.; MORTENSEN, AMANDA H.; MARTI, MARCELO A.; CAMPER, SALLY A.; KITZMAN, JACOB O.

Next generation sequencing panel based on single molecule molecular inversion probes for detecting genetic variants in children with hypopituitarism

Molecular Genetics and Genomic Medicine; Año: 2018 vol. 6 p. 514 - 525

DEFELIPE, LUCAS A.; OSMAN, FEDERICO; MARTI, MARCELO A.; TURJANSKI, ADRIÁN G.

Structural and mechanistic comparison of the Cyclopropane Mycolic Acid Synthases (CMAS) protein family of Mycobacterium tuberculosis

BIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS; Año: 2018 vol. 498 p. 288 - 295

VISHNOPOLSKA, SEBASTIÁN A.; TURJANSKI, ADRIÁN G.; HERRERA PIÑERO, MARIANA; GROISMAN, BORIS; LIASCOVICH, ROSA; CHIESA, ANA; MARTI, MARCELO A.

Genetics and genomic medicine in Argentina

Molecular Genetics and Genomic Medicine; Año: 2018

GOYA, STEPHANIE; VALINOTTO, LAURA E.; TITTARELLI, ESTEFANIA; ROJO, GABRIEL L.; NABAES JODAR, MERCEDES S.; GRENINGER, ALEXANDER L.; ZAIAT, JONATHAN J.; MARTI, MARCELO A.; MISTCHENKO, ALICIA S.; VIEGAS, MARIANA

An optimized methodology for whole genome sequencing of RNA respiratory viruses from nasopharyngeal aspirates

PLOS ONE; Año: 2018 vol. 13

JORGE, S.E.; BRINGAS, M.; PETRUK, A.A.; ARRAR, M.; MARTI, M.A.; SKAF, M.S.; COSTA, F.F.; CAPECE, L.; SONATI, M.F.; ESTRIN, D.

Understanding the molecular basis of the high oxygen affinity variant human hemoglobin Coimbra

ARCHIVES OF BIOCHEMISTRY AND BIOPHYSICS; Año: 2018 vol. 637 p. 73 - 78

MARSICO, FRANCO; BURASTERO, OSVALDO; DEFELIPE, LUCAS A.; LOPEZ, ELIAS DANIEL; ARRAR, MEHRNOOSH; TURJANSKI, ADRIÁN G.; MARTI, MARCELO A.

Multiscale approach to the activation and phosphotransfer mechanism of CpxA histidine kinase reveals a tight coupling between conformational and chemical steps

BIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS; Año: 2018 vol. 498 p. 305 - 312

SOSA, EZEQUIEL J.; BURGUENER, GERMÁN; LANZAROTTI, ESTEBAN; DEFELIPE, LUCAS; RADUSKY, LEANDRO; PARDO, AGUSTÍN M.; MARTI, MARCELO; TURJANSKI, ADRIÁN G.; FERNÁNDEZ DO PORTO, DARIÓ

Target-Pathogen: A structural bioinformatic approach to prioritize drug targets in pathogens

NUCLEIC ACIDS RESEARCH; Año: 2018 vol. 46 p. 413 - 418

GALIZIA, JORDANA; MARTÍ, MARCELO A.

Reactive nitrogen and oxygen species: Friend or foe in the tuberculosis fight

Tuberculosis (Edinb); Año: 2018 vol. 113 p. 175 - 176

DEFELIPE, LUCAS A.; ARCON, JUAN PABLO; MODENUTTI, CARLOS P.; MARTI, MARCELO A.; TURJANSKI, ADRIÁN G.; BARRIL, XAVIER

Solvents to fragments to drugs: MD applications in drug design

MOLECULES; Año: 2018 vol. 23

BLANCO CAPURRO, JUAN I.; DI PAOLA, MATIAS; GAMARRA, MARCELO DANIEL; MARTÍ, MARCELO A.; MODENUTTI, CARLOS P

An efficient use of X-ray information, homology modeling, molecular dynamics and knowledge-based docking techniques to predict protein-monosaccharide complexes

GLYCOBIOLOGY; Año: 2018 vol. 29 p. 124 - 136

BRINGAS, MAURO; PETRUK, ARIEL A.; ESTRIN, DARÍO A.; CAPECE, LUCIANA; MARTÍ, MARCELO A.

Tertiary and quaternary structural basis of oxygen affinity in human hemoglobin as revealed by multiscale simulations

Scientific Reports; Año: 2017 vol. 7

RADUSKY, LEANDRO; RUIZ-CARMONA, SERGIO; MODENUTTI, CARLOS; BARRIL, XAVIER; TURJANSKI, ADRIAN G.; MARTÍ, MARCELO A.

LigQ: A Webserver to Select and Prepare Ligands for Virtual Screening

JOURNAL OF CHEMICAL INFORMATION AND MODELING; Año: 2017 vol. 57 p. 1741 - 1746

SUAREZ, SEBASTIAN A.; MUÑOZ, MARTINA; ALVAREZ, LUCIA; VENÂNCIO, MATEUS F.; ROCHA, WILLIAN R.; BIKIEL, DAMIAN E.; MARTI, MARCELO A.; DOCTOROVICH, FABIO

HNO Is Produced by the Reaction of NO with Thiols

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY; Año: 2017 vol. 139 p. 14483 - 14487

MA, CHI A.; STINSON, JEFFREY R.; ZHANG, YUAN; ABBOTT, JORDAN K.; WEINREICH, MICHAEL A.; HAUK, PIA J.; REYNOLDS, PAUL R.; LYONS, JONATHAN J.; NELSON, CELESTE G.; RUFFO, ELISA; DORJBAL, BATSUKH; GLAUZY, SALOMÉ; YAMAKAWA, NATSUKO; ARJUNARAJA, SWADHINYA; VOSS, KELSEY; STODDARD, JENNIFER; NIEMELA, JULIE; ZHANG, YU; ROSENZWEIG, SERGIO D.; MCELWEE, JOSHUA J.; DIMAGGIO, THOMAS; MATTHEWS, HELEN F.; JONES, NINA; STONE, KELLY D.; PALMA, ALEJANDRO; OLEASTRO, MATÍAS; PRIETO, EMMA; BERNASCONI, ANDREA R.; DUBRA, GERONIMO; DANIELIAN, SILVIA; ZAIAT, JONATHAN; MARTI, MARCELO A.; KIM, BRIAN; COOPER, MEGAN A.; ROMBERG, NEIL; MEFFRE, ERIC; GELFAND, ERWIN W.; SNOW, ANDREW L.; MILNER, JOSHUA D.

Germline hypomorphic CARD11 mutations in severe atopic disease

NATURE GENETICS; Año: 2017 vol. 49 p. 1192 - 1201

BARTESAGHI, SILVINA; HERRERA, DANIEL; MARTINEZ, DÉBORA M.; PETRUK, ARIEL; DEMICHELI, VERÓNICA; TRUJILLO, MADIA; MARTÍ, MARCELO A.; ESTRÍN, DARÍO A.; RADI, RAFAEL

Tyrosine oxidation and nitration in transmembrane peptides is connected to lipid peroxidation

ARCHIVES OF BIOCHEMISTRY AND BIOPHYSICS; Año: 2017 vol. 622 p. 9 - 25

ARCON, JUAN PABLO; DEFELIPE, LUCAS A.; MODENUTTI, CARLOS P.; LÓPEZ, ELIAS D.; ALVAREZ-GARCIA, DANIEL; BARRIL, XAVIER; TURJANSKI, ADRIÁN G.; MARTÍ, MARCELO A.

Molecular Dynamics in Mixed Solvents Reveals Protein-Ligand Interactions, Improves Docking, and Allows Accurate Binding Free Energy Predictions

JOURNAL OF CHEMICAL INFORMATION AND MODELING; Año: 2017 vol. 57 p. 846 - 863

CAPURRO, JUAN I. BLANCO; HOPKINS, CHAD W.; SOTTILE, GUSTAVO PIERDOMINICI; GONZÁLEZ LEBRERO, MARIANO C.; ROITBERG, ADRIAN E.; MARTI, MARCELO A.

Theoretical insights into the reaction and inhibition mechanism of metal-independent retaining glycosyltransferase responsible for mycothiol biosynthesis

JOURNAL OF PHYSICAL CHEMISTRY B - (Print); Año: 2017 vol. 121 p. 471 - 478

LEANDRO LOMBARDI; MARCELO A MARTI; LUCIANA CAPECE

CG2AA: backmapping protein coarse-grained structures.

BIOINFORMATICS (OXFORD, ENGLAND); Lugar: Oxford; Año: 2016

JUAN PABLO BUSTAMANTE; LEANDRO RADUSKY; LEONARDO BOECHI; DARIO A ESTRIN; ARJEN TEN HAVE; MARCELO A MARTI

Evolutionary and Functional Relationships in the Truncated Hemoglobin Family.

PLOS COMPUTATIONAL BIOLOGY; Lugar: San Francisco; Año: 2016

LUCAS DEFELIPE; DARIO FERNANDEZ DO PORTO; PABLO IVAN PEREIRA RAMOS; EZEQUIEL SOSA; LEANDRO RADUSKY; ESTEBAN LANZAROTTI; ADRIAN G TURJANSKI; MARCELO A MARTI

A whole genome bioinformatic approach to determine potential latent phase specific targets in Mycobacterium tuberculosis

Tuberculosis (Edinb); Lugar: ESCOCIA; Año: 2016

JIMENA RINALDO; MERNOOSH ARRAR; GABRIELA SYCZ; CERRUTI ML; BERGUER PM; PARIS G; DARIO A ESTRIN; MARCELO A MARTI; SEBASTIAN KLINKE; FERNANDO GOLDBAUM

Structural Insights into the HWE Histidine Kinase Family: The Brucella Blue Light-Activated Histidine Kinase Domain

JOURNAL OF MOLECULAR BIOLOGY; Lugar: Amsterdam; Año: 2016

ESTEFANIA URDANIZ; LILIANA RONDON; MARCELO A MARTI; HARTFUL GH; MARIANA PIURI

Rapid Whole-Cell Assay of Antitubercular Drugs Using Second-Generation Fluoromycobacteriophages.

ANTIMICROBIAL AGENTS AND CHEMOTHERAPY; Lugar: Washington; Año: 2016

LUCIA ALVAREZ; ARIEL LEWIS BALLESTER; ADRIAN E ROIRBERG; DARIO A ESTRIN; SYUN-RU YEH; MARCELO A MARTI; LUCIANA CAPECE

4. Structural Study of a Flexible Active Site Loop in Human Indoleamine 2,3-Dioxygenase and Its Functional Implications

BIOCHEMISTRY; Lugar: Washington; Año: 2016

JUAN PABLO BUSTAMANTE; SZRETTER SZ; SUED M; MARCELO A MARTI; DARIO A ESTRIN; LEONARDO BOECHI

3. A quantitative model for oxygen uptake and release in a family of hemeproteins

BIOINFORMATICS (OXFORD, ENGLAND); Lugar: Oxford; Año: 2016

VERONICA DEMICHELI; DIEGO M MORENO; GABRIEL JARA; LIMA A; SEBASTIAN CARBALLAL; RIOS N; CARLOS BATTHYANY; GERARDO FERRER-SUETA; CELIA QUIJANO; DARIO A ESTRIN; MARCELO A MARTI; RAFAEL RADI

2. Mechanism of the Reaction of Human Manganese Superoxide Dismutase with Peroxynitrite: Nitration of Critical Tyrosine 34

BIOCHEMISTRY; Lugar: Washington; Año: 2016

CLAUIDA L RAMIREZ; ARIEL A PETRUK; MAURO BRINGAS; DARIO A ESTRIN; ADRIAN E ROIRBERG; MARCELO A MARTI; LUCIANA CAPECE

1. Coarse-Grained Simulations of Heme Proteins: Validation and Study of Large Conformational Transitions.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION; Lugar: Washington; Año: 2016

CLAUIDA L RAMIREZ; ADRIAN E ROIRBERG; MARCELO A MARTI

1. Steered Molecular Dynamics Methods Applied to Enzyme Mechanism and Energetics

METHODS IN ENZYMOLOGY.; Lugar: Burlington, MA, Estados Unidos; Año: 2016

PAEZ, ALEJANDRA V.; PALLAVICINI, CARLA; SCHUSTER, FEDERICO; VALACCO, MARIA PIA; GIUDICE, JIMENA; ORTIZ, EMILIANO G.; ANSELMINO, NICOLÁS; LABANCA, ESTEFANIA; BINAGHI, MARIA; SALIERNO, MARCELO; MARTÍ, MARCELO A.; COTIGNOLA, JAVIER H.; WOLOSZYNSKA-READ, ANNA; BRUNO, LUCIANA; LEVI, VALERIA; NAVONE, NORA; VAZQUEZ, ELBA S.; GUERON, GERALDINE

Heme oxygenase-1 in the forefront of a multi-molecular network that governs cell-cell contacts and filopodia-induced zippering in prostate cancer

Cell death & disease; Año: 2016 vol. 7

TRAJTENBERG, FELIPE; IMELIO, JUAN A.; MACHADO, MATÍAS R.; LARRIEUX, NICOLE; MARTI, MARCELO A.; OBAL, GONZALO; MECHALY, ARIEL E.; BUSCHIAZZO, ALEJANDRO

Regulation of signaling directionality revealed by 3D snapshots of a kinase: Regulator complex in action

eLife; Año: 2016 vol. 5

MARIANA HAMER; SEBASTIAN A. SUÁREZ; NICOLAS NEUMAN; LUCIA ALVAREZ; MARTINA MUÑOZ; MACELO A MARTI; FABIO A DOCTOROVICH

iscussing endogenous NO(?)/HNO interconversion aided by phenolic drugs and vitamins

INORGANIC CHEMISTRY; Lugar: Washington; Año: 2015

ELIAS DANIEL LOPEZ; JUAN PABLO ARCON; DIEGO F GAUTO; ARIEL A PETRUK; CARLOS MODENUTTI; VICTORIA DUMAS; MARCELO A MARTI; ADRIAN G TURJANSKI

WATCLUST: a tool for improving the design of drugs based on protein-water interactions

BIOINFORMATICS (OXFORD, ENGLAND); Lugar: Oxford; Año: 2015

NEMIROVSKY SERGIO; CORDOBA MARTA ; ZAIAT JONATHAN; COMPLETA SABRINA; VEGA PA; GONZALES-MORON D; MEDINA NM; FABBRO M; ROMERO S; BRUN B; REVALE S; OGARA MF; PECCI ADALI; MARCELO A MARTI; VAZQUEZ MARTIN; ADRIAN G TURJANSKI; MARCELO A KAUFFMAN

Whole genome sequencing reveals a de novo SHANK3 mutation in familial autism spectrum disorder.

PLOS ONE; Lugar: San Francisco; Año: 2015

IGNACION BORON; LUCIANA CAPECE; PENNACHIETTI F; DIANA WETZLER; BRUNO S; ABBRUZZETTI S; LUCIA CHISARI; FRANCISCO JAVIER LUQUE; CRISTIANO VIAPPIANI; MARCELO A MARTI; DARIO A ESTRIN; ALEJANDRO D NADRA

Engineered chimeras reveal the structural basis of hexacoordination in globins: a case study of neuroglobin and myoglobin

BIOCHIMICA ET BIOPHYSICA ACTA-GENERAL SUBJECTS; Lugar: Amsterdam; Año: 2015

NATALI DIRUSSO; MARCELO A MARTI; ADRIAN E ROIRBERG

Underlying thermodynamics of pH-dependent allostery

JOURNAL OF PHYSICAL CHEMISTRY B; Año: 2015

CARLOS MODENUTTI; DIEGO F GAUTO; LEANDRO RADUSKY; JUAN BLANCO; ADRIAN G TURJANSKI; SILVIA HAJOS; MARCELO A MARTI

Using crystallographic water properties for the analysis and prediction of lectin-carbohydrate complex structures.

GLYCOBIOLOGY; Lugar: Oxford; Año: 2015

JUAN PABLO ARCON; ARIEL A PETRUK; MARCELO A MARTI; DARIO A ESTRIN

Molecular mechanism of myoglobin autoxidation: insights from computer simulations.

JOURNAL OF PHYSICAL CHEMISTRY B - (Print); Lugar: Washington; Año: 2015

LUCAS DEFELIPE; ESTEBAN LANZAROTTI; DIEGO F GAUTO; MARCELO A MARTI; ADRIAN G TURJANSKI

Protein Topology Determines Cysteine Oxidation Fate: The Case of Sulfenyl Amide Formation among Protein Families

PLOS COMPUTATIONAL BIOLOGY; Lugar: San Francisco; Año: 2015

SEBASTIAN A. SUÁREZ; NICOLAS NEUMAN; MARTINA MUÑOZ; LUCIA ALVAREZ; DAMIAN E BIKIEL; CARLOS BRONDINO; IVANA IVANOVIC-BURMAZOVIC; MILIJKOVIC; MILOS R. FILIPOVIC; MARCELO A MARTI; FABIO A DOCTOROVICH

Nitric oxide is reduced to HNO by proton-coupled nucleophilic attack (PCNA) by ascorbate, tyrosine, and other alcohols. A new route to HNO in biological media?

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY; Lugar: Washington; Año: 2015

JUAN MANUEL ROMERO; MARIANO MARTIN; CLAUIDA L RAMIREZ; VICTORIA DUMAS; MARCELO A MARTI

Efficient Calculation of Enzyme Reaction Free Energy Profiles Using a Hybrid Differential Relaxation Algorithm: Application to Mycobacterial Zinc Hydrolases.

ADVANCES IN PROTEIN CHEMISTRY; Lugar: Burlington, MA, Estados Unidos; Año: 2015

SINGH S; THAKUR N; OLIVERIRA A; ARIEL A PETRUK; HADE MD; SETHI D; AXEL BIDON-CHANAL; MARCELO A MARTI; DATTA H; PARKESH R; DARIO A ESTRIN; FRANCISCO JAVIER LUQUE; KANAK LATA DIKSHIT

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

JOURNAL OF BIOLOGICAL CHEMISTRY; Lugar: Bethesda, Maryland; Año: 2014

GERALDINE GUERON; JIMENA GIUDICE; PIA VALACCO; PAEZ A; ELGUERO B; TOSCANI M; JAWORSKI F; FEDERICO COLUCCIO LESKOW; JAVIER COTIGNOLA; MARCELO A MARTI; BINAGHI M; NAVONE N; ELBA VAZQUEZ

Heme-oxygenase-1 implications in cell morphology and the adhesive behavior of prostate cancer cells

Oncotarget; Año: 2014 p. 4087 - 4102

CLAUIDA L RAMIREZ; ARI ZEIDA; GABRIEL E JARA; ADRIAN E ROIRBERG; MARCELO A MARTI

Improving Efficiency in SMD Simulations Through a Hybrid Differential Relaxation Algorithm

JOURNAL OF CHEMICAL THEORY AND COMPUTATION; Lugar: Washington; Año: 2014

FABIO A DOCTOROVICH; DAMIAN E BIKIEL; JUAN PELLEGRINO; SEBASTIAN A. SUÁREZ; MARCELO A MARTI

Reactions of HNO with metal porphyrins: underscoring the biological relevance of HNO.

ACCOUNTS OF CHEMICAL RESEARCH; Lugar: Washington; Año: 2014

EBERHARDT M; DUX M; NAMER B; JAN MILJKOVIC T; TATJANA I. KICHKO; JEANNE DE LA ROCHE; MICHAEL FISCHER; SEBASTIAN A. SUÁREZ; DAMIAN E BIKIEL; KAROLA DORSCH; ANDREAS LEFFLER; JOHANNES JACOBI; ALEXANDRU BABES; ANGELIKA LAMPERT; JOCHEN K. LENNERZ; MARCELO A. MARTI; IVANA IVANOVIC-BURMAZOVIC; NADA CORDASIC ; CHRISTINE WILL; FABIO DOCTOROVICH; EDWARD D. HOGESTAT,; PETER M. ZYGMUNT; KARL MESSLINGER; PETER REEH; MILOS R. FILIPOVIC

H2S and NO cooperatively regulate vascular tone by activating a neuroendocrine HNO?TRPA1?CGRP signalling pathway

NATURE COMMUNICATIONS; Año: 2014

LUCIA ALVAREZ; SEBASTIAN A. SUÁREZ; DAMIAN E BIKIEL; REBOUCAS JS; BATINIC-HABERLE I; MARCELO A MARTI; FABIO A DOCTOROVICH

Redox Potential Determines the Reaction Mechanism of HNO Donors with Mn and Fe Porphyrins: Defining the Better Traps.

INORGANIC CHEMISTRY; Lugar: Washington; Año: 2014

MARTINEZ A; PELUFFO G; ARIEL A PETRUK; MARCELO HUGO; PIÑEYRO D; DEMICHELI V; DIEGO M MORENO; LIMA A; BATTHYANY C; DURAN R; ROBELLO C; MARCELO A MARTI; LARRIEUX N; BUSCHIAZZO A; MADIA TRUJILLO; RAFAEL RADI; PIACENZA L

Structural and molecular basis of the peroxynitrite-mediated nitration and inactivation of Trypanosoma cruzi iron-superoxide dismutases (Fe-SODs) A and B: disparate susceptibilities due to the repair of Tyr35 radical by Cys83 in Fe-SODB through intram

JOURNAL OF BIOLOGICAL CHEMISTRY; Lugar: Bethesda, Maryland; Año: 2014

LEANDRO RADUSKY; LUCAS DEFELIPE; ESTEBAN LANZAROTTI; FRANCISCO JAVIER LUQUE; XAVIER BARRIL; MARCELO A MARTI; ADRIAN G TURJANSKI

TuberQ: a Mycobacterium tuberculosis protein druggability database

Database(Oxford); Lugar: Oxford; Año: 2014

ARIEL A PETRUK; LUCAS DEFELIPE; RAMIRO RODRIGUEZ-LIMARDO; HERNAN BUCCI; MARCELO A MARTI; ADRIAN G TURJANSKI

Molecular dynamics simulations provide atomistic insight into hydrogen exchange mass spectrometry experiments

JOURNAL OF CHEMICAL THEORY AND COMPUTATION; Lugar: Washington; Año: 2013 p. 658 - 669

URIEL MORZAN; LUCIANA CAPECE; MARCELO A MARTI; DARIO A ESTRIN

Quaternary structure effects on the hexacoordination equilibrium in rice hemoglobin rHb1: Insights from molecular dynamics simulations.

PROTEINS: STRUCTURE, FUNCTION AND GENETICS; Lugar: New York; Año: 2013 p. 863 - 873

LEONARDO BOECHI; MERNOOSH ARRAR; MACELO A MARTI; JOHN S OLSON; ADRIAN E ROIRBERG; DARIO A ESTRIN

Hydrophobic effect drives oxygen uptake in myoglobin via histidine E7.

JOURNAL OF BIOLOGICAL CHEMISTRY; Lugar: Bethesda, Maryland; Año: 2013 p. 6754 - 6762

ARIEL A PETRUK; MARIA SOLEDAD LAVANDA; ROSA MARIA ALVAREZ; MARCELO A MARTI

The allosteric modulation of thyroxine-binding globulin affinity is entropy driven.

BIOCHIMICA ET BIOPHYSICA ACTA-GENERAL SUBJECTS; Lugar: Amsterdam; Año: 2013

LUCIANA CAPECE; LEONARDO BOECHI; LAURA L. PERISSINOTTI; PAU ARROYO MAÑEZ; DAMIAN E BIKIEL; GIULETTA SMULEVICH; MARCELO A MARTI; DARIO A ESTRIN

Small ligand-globin interactions: Reviewing lessons derived from computer simulation

BIOCHIMICA ET BIOPHYSICA ACTA-PROTEINS AND PROTEOMICS; Lugar: Amsterdam; Año: 2013

SEBASTIAN A. SUÁREZ; DAMIAN E BIKIEL; DIANA WETZLER; MARCELO A MARTI; FABIO DORCTOROVICH

Time-resolved electrochemical quantification of azanone (HNO) at low nanomolar level

ANALYTICAL CHEMISTRY; Lugar: Washington; Año: 2013

VICTORIA DUMAS; LUCAS DEFELIPE; ARIEL A PETRUK; ADRIAN G TURJANSKI; MARCELO A MARTI

QM/MM study of the C-C coupling reaction mechanism of CYP121, an essential Cytochrome p450 of Mycobacterium tuberculosis

PROTEINS: STRUCTURE, FUNCTION AND GENETICS; Lugar: New York; Año: 2013

LUCIANA CAPECE; ARIEL LEWIS BALLESTER; SYUN-RU YEH; DARIO A ESTRIN; MARCELO A. MARTI

Complete Reaction Mechanism of Indoleamine 2,3-Dioxygenase as Revealed by QM/MM Simulations

JOURNAL OF PHYSICAL CHEMISTRY B - (Print); Lugar: Washington; Año: 2012 p. 1401 - 1403

ANA OLIVERA; SANDEEP SINGH; AXEL BIDON-CHANAL; FLAVIO FORTI; MARCELO A. MARTI; LEONARDO BOECHI; DARIO A ESTRIN; KANAK LATA DIKSHIT; FRANCISCO JAVIER LUQUE

Role of PheE15 gate in ligand entry and nitric oxide detoxification function of Mycobacterium tuberculosis truncated hemoglobin N

PLOS ONE; Lugar: San Francisco; Año: 2012

DARDO N FERREIRO; LEONARDO BOECHI; DARIO A ESTRIN; MARCELO A MARTI

The key role of water in the dioxygenase function of Escherichia coli flavohemoglobin.

JOURNAL OF INORGANIC BIOCHEMISTRY; Lugar: Amsterdam; Año: 2012

NATALI DIRUSSO; DARIO A ESTRIN; MARCELO A. MARTI; ADRIAN E ROIRBERG

pH-Dependent Conformational Changes in Proteins and Their Effect on Experimental pK(a)s: The Case of Nitrophorin 4

PLOS COMPUTATIONAL BIOLOGY; Lugar: San Francisco; Año: 2012 p. 100276 - 100276

MARIELA CARRICA; IGNACIO FERNANDEZ; MARCELO A. MARTI; GASTON PARIS; FERNANDO GOLDBAUM

The NtrY/X two-component system of Brucella spp. acts as a redox sensor and regulates the expression of nitrogen respiration enzymes.

MOLECULAR MICROBIOLOGY; Lugar: Londres; Año: 2012 p. 39 - 50

ARIEL A PETRUK; SILVINA BARTESAGHI; MADIA TRUJILLO; DARIO A. ESTRIN; DANIEL H MURGIDA; B KALYANARAMAN; MARCELO A. MARTI; RAFAEL RADI

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; Lugar: Amsterdam; Año: 2012 p. 82 - 91

DIEGO F GAUTO; ARIEL A PETRUK; CARLOS MODENUTTI; JUAN BLANCO; SANTIAGO DI LELLA; MARCELO A MARTI

Solvent structure improves docking prediction in lectin carbohydrate complexes

GLYCOBIOLOGY; Lugar: Oxford; Año: 2012

HOWES BD; DANIELA GIORDANO; LEONARDO BOECHI; ROBERTA RUSSO; S MUCCIACCIARO; C CIACCIO; F SINIBALDI; M FITTIPALDI; MARCELO A. MARTI; DARIO A ESTRIN; MASSIMO COLETTA; CINZIA VERDE; GIULETTA SMULEVICH

The peculiar heme pocket of the 2/2 hemoglobin of cold-adapted Pseudoalteromonas haloplanktis TAC125.

JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY; Año: 2011 p. 299 - 311

ALESSANDRA PESCE; MARCO NARDINI; SYLVIA DEWILDE; LUCIANA CAPECE; MARCELO A. MARTI; S COGNIA; MD SALTER; CG BLOUIN; DARIO A. ESTRIN; PAOLO ASCENCZI; LUC MOENS; MARTINO BOLOGNESI; JOHN S OLSON

Ligand Migration in the Apolar Tunnel of Cerebratulus lacteus Mini-Hemoglobin.

JOURNAL OF BIOLOGICAL CHEMISTRY; Año: 2011 p. 5347 - 5358

DIEGO MORENO; MARCELO A. MARTI; PABLO DEBIASE; DARIO A ESTRIN; V DEMICHELI; RAFAEL RADI; LEONARDO BOECHI

Exploring the molecular basis of human manganese superoxide dismutase inactivation mediated by tyrosine 34 nitration.

ARCHIVES OF BIOCHEMISTRY AND BIOPHYSICS; Año: 2011 p. 304 - 309

RAMIRO RODRIGUEZ-LIMARDO; DARDO N FERREIRO; ADRIAN E ROIRBERG; MARCELO A. MARTI; ADRIAN G TURJANSKI

p38γ Activation Triggers Dynamical Changes in Allosteric Docking Sites.

BIOCHEMISTRY; Año: 2011 p. 1384 - 1395

LAUTARO D ALVAREZ; MV DANSEY; MARCELO A. MARTI; PY BERTUCCI; PH DI CHENNA; ADALI PECCI; GERARDO BURTON

Biological activity and ligand binding mode to the progesterone receptor of A-homo analogues of progesterone.

BIORGANIC AND MEDICINAL CHEMISTRY LETTERS; Año: 2011 p. 1683 - 1691

DIEGO F GAUTO; SANTIAGO DI LELLA; DARIO A. ESTRIN; HL MONACO; MARCELO A. MARTI

Structural basis for ligand recognition in a mushroom lectin: solvent structure as specificity predictor.

CARBOHYDRATE RESEARCH; Año: 2011 p. 939 - 948

LEONARDO BOECHI; MARCELO A. MARTI; A VERGARA; M SICA; L MAZZARELLA; DARIO A. ESTRIN; A MERLINO

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; Año: 2011 p. 175 - 182

ESTEBAN LANZAROTTI; ROLF BIEKOVSKY; DARIO A ESTRIN; MARCELO A MARTI; ADRIAN G TURJANSKI

Aromatic-aromatic interactions in proteins: beyond the dimer

JOURNAL OF CHEMICAL INFORMATION AND MODELING; Lugar: Washington; Año: 2011 p. 1623 - 1633

CARLOS A GUARDIA; DIEGO F GAUTO; SANTIAGO DI LELLA; GABRIEL A. RABINOVICH; MARCELO A MARTI; DARIO A ESTRIN

An integrated computational analysis of the structure, dynamics, and ligand binding interactions of the human galectin network

JOURNAL OF CHEMICAL INFORMATION AND MODELING; Lugar: Washington; Año: 2011 p. 1918 - 1930

IGNACION BORON; SEBASTIAN A. SUÁREZ; FABIO A DOCTOROVICH; MARCELO A MARTI; SARA E. BARI

A protective protein matrix improves the discrimination of nitroxyl from nitric oxide by MnIII protoporphyrinate IX in aerobic media.

JOURNAL OF INORGANIC BIOCHEMISTRY; Lugar: Amsterdam; Año: 2011 p. 1044 - 1049

FLAVIO FORTI; LEONARDO BOECHI; DAMIAN E BIKIEL; MARCELO A. MARTI; MARCO NARDINI; MARTINO BOLOGNESI; CRISTIANO VIAPPIANI; DARIO A ESTRIN; FRANCISCO JAVIER LUQUE

Ligand Migration in Methanosarcina acetivorans Protoglobin: Effects of Ligand Binding and Dimeric Assembly

JOURNAL OF PHYSICAL CHEMISTRY B - (Print); Lugar: Washington; Año: 2011 p. 13771 - 13780

ESTEBAN LANZAROTTI; LEONARDO PELLIZZA; ANDRES BERCOVICH; M FOTI; SH CORIA; SC VAZQUEZ; L RUBERTO; EA HERNANDEZ; RL DIAZ; WP MAC CORMAK; DO CICERO; CLARA SMAL; MF NICOLAS; AT VASCONCELOS; MARCELO A. MARTI; ADRIAN G TURJANSKI

Draft genome sequence of Bizionia argentinensis, isolated from Antarctic surface water.

JOURNAL OF BACTERIOLOGY; Lugar: Washington; Año: 2011 p. 6797 - 6798

MARIA F IACARUSO; SOLEDAD GALLI; MARCELO A. MARTI; JI VILLATA; DARIO A ESTRIN; EA JARES-EIJMAN; LIA I PIETRASANTA

Structural model for p75 NTR-TrkA intracellular domain interaction: A combined FRET and bioinformatics study

JOURNAL OF MOLECULAR BIOLOGY; Lugar: Amsterdam; Año: 2011 p. 681 - 698

LUCIANA CAPECE; ARIEL LEWIS BALLESTER; MARCELO A. MARTI; DARIO A ESTRIN; SYUN-RU YEH

Molecular basis for the substrate stereoselectivity in tryptophan dioxygenase.

BIOCHEMISTRY; Lugar: Washington; Año: 2011 p. 10910 - 10918

FABIO A DOCTOROVICH; DAMIAN E BIKIEL; JUAN PELLEGRINO; SEBASTIAN A. SUÁREZ; ANA LARSEN; MARCELO A. MARTI

Nitroxyl (azanone) trapping by metalloporphyrins

COORDINATION CHEMISTRY REVIEWS; Lugar: Amsterdam; Año: 2011 p. 2764 - 2784

PAU ARROYO MAÑEZ; CHANGYUAN LU; LEONARDO BOECHI; MARCELO A. MARTI; MA SHEPHERD; JL WILSON; RK POOLE; FRANCISCO JAVIER LUQUE; SYUN-RU YEH; DARIO A ESTRIN

Role of the Distal Hydrogen-Bonding Network in Regulating Oxygen Affinity in the truncated hemoglobin III from Campylobacter jejuni

BIOCHEMISTRY; Año: 2011 p. 3946 - 3956

FLAVIO FORTI; LEONARDO BOECHI; DARIO A. ESTRIN; MARCELO A. MARTI

Comparing and combining implicit ligand sampling with multiple steered molecular dynamics to study ligand migration processes in heme proteins.

JOURNAL OF COMPUTATIONAL CHEMISTRY; Año: 2011 p. 2219 - 2231

PAU ARROYO MAÑEZ; DAMIAN E BIKIEL; LEONARDO BOECHI; LUCIANA CAPECE; SANTIAGO DI LELLA; DARIO A ESTRIN; MARCELO A. MARTI; DIEGO M MORENO; ALEJANDRO D NADRA; ARIEL A PETRUK

Protein dynamics and ligand migration interplay as studied by computer simulation.

BIOCHIMICA ET BIOPHYSICA ACTA-PROTEINS AND PROTEOMICS; Año: 2011 p. 1054 - 1064

LEONARDO BOECHI; PAU ARROYO MAÑEZ; F. JAVIER LUQUE; MARCELO A MARTI; DARIO A ESTRIN

Unraveling the molecular basis for ligand binding in truncated hemoglobin: the trHbO B. subtils case

PROTEINS: STRUCTURE, FUNCTION AND GENETICS; Año: 2010 p. 962 - 970

HOANG KHOA; MARCELO A MARTI; DIEGO F MARTIN; DAMIAN ALVAREZ PAGGI; WIEBKE MEISTER; ANJA KRANICH; INEZ WEIDINGER; PETER HILDEBRANDT; DANIEL H MURGIDA

Thermal Fluctuations Determine the Electron Transfer Rates of Cytochrome c in Electrostatic and Covalent Complexes.

Chemphyschem; Año: 2010 p. 1225 - 1235

LUCIANA CAPECE; ARIEL LEWIS BALLESTER; DIPANWITA BATABYAL; NATALI DIRUSSO; SYUN-RU YEH; DARIO A ESTRIN; MARCELO A MARTI

The First Step of the Dioxygenation Reaction Carried Out by Tryptophan Dioxygenase and Indoleamine 2,3-Dioxygenase as revealed by QM/MM Studies.

JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY; Año: 2010 p. 811 - 823

DAMIAN ALVAREZ PAGGI; DIEGO F MARTIN; PABLO M. DE BIASE; PETER HILDEBRANDT; MARCELO A MARTI; DANIEL H MURGIDA

Molecular Basis of Coupled Protein and Electron Transfer Dynamics of Cytochrome c in Biomimetic Complexes.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY; Año: 2010 p. 7820 - 7840

DAMIAN E BIKIEL; FLACIO FORTI; LEONARDO BOECHI; MARCO NARDINI; F. JAVIER LUQUE; MARCELO A MARTI; DARÍO A. ESTRIN

Role of heme distortion on oxygen affinity in heme proteins: the protoglobin case.

JOURNAL OF PHYSICAL CHEMISTRY B - (Print); Año: 2010 p. 8536 - 8543

SEBASTIAN A. SUÁREZ; MARIANO H FONTICELLI; ALDO A RUBERT; EZEQUIEL DE LA LLAVE; DAMIÁN A. SCHERLIS; ROBERTO C. SALVAREZZA; MARCELO A MARTI; FABIO A DOCTOROVICH

A surface effect allows HNO / NO discrimination at the nanomolar level by a cobalt porphyrin bound to gold.

INORGANIC CHEMISTRY; Año: 2010 p. 8536 - 8543

ALEJANDRA C SARAGUSTI; MARIA G ORTEGA; JOSE L CABRERA; DARIO A ESTRIN; MARCELO A MARTI; GUSTAVO A CHIABRANDO

Inhibitory effect of quercetin on matrix metalloproteinase 9 activity. Molecular mechanism and structure–activity relationship of the flavonoid–enzyme interaction.

EUROPEAN JOURNAL OF PHARMACOLOGY; Año: 2010 p. 138 - 145

T CATARINO; M PESSANHA; ARIEL DE CANDIA; Z GOUVEIA; AP FERNÁNDEZ; P R POKKULURI; DANIEL H MURGIDA; MARCELO A MARTI; SMILJA TODOROVIC; C A SALGUEIRO

Probing The Chemotaxis Periplasmic Sensor Domains from G. sulfurreducens by Combined Resonance Raman and Molecular Dynamic Approaches: NO and CO Sensing

JOURNAL OF PHYSICAL CHEMISTRY B - (Print); Año: 2010 p. 11251 - 11260

LUCIANA CAPECE; MERNOOSH ARRAR; ADRIÁN E. ROITBERG; SYUN-RU YEH; MARCELO A MARTI; DARIO A ESTRIN

Substrate Stereo-specificity in Tryptophan dioxygenase and Indoleamine 2,3- dioxygenase.

PROTEINS: STRUCTURE, FUNCTION AND GENETICS; Año: 2010 p. 2961 - 2972

SANTIAGO DI LELLA; MARCELO A. MARTI; DIEGO O CROCI; CARLOS A GUARDIA; JUAN C. D. RICCI; GABRIEL A. RABINOVICH; JULIO J CARAMELO; DARIO A ESTRIN

Linking structure and thermal stability of the β-galactoside-binding protein galectin-1 to ligand binding and dimerization equilibria.

BIOCHEMISTRY; Año: 2010 p. 7652 - 7658

DIEGO M. PRESSMAN; LAUTARO D ALVAREZ; VALERIA LEVI; EDUARDO S DIGMAN; MARCELO A. MARTI; ADRIANA S VELEIRO; GERARDO BURTON; ADALI PECCI

Insights on glucocorticoid receptor activity modulation through the binding of rigid steroids.

PLOS ONE; Año: 2010 p. 1 - 10

PABLO M. DE BIASE; DAMIAN ALVAREZ PAGGI; FABIO A DOCTOROVICH; PETER HILDEBRANDT; DARÍO A. ESTRIN; DANIEL H MURGIDA; MARCELO A MARTI

Molecular Basis for the Electric Field Modulation of Cytochrome c Structure and Function.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY; Año: 2009 p. 16248 - 16256

JASON M SWAILS; YILING MENG; FA WALKER; MARCELO A. MARTI; DARIO A ESTRIN; ADRIÁN E. ROITBERG

pH-dependent mechanism of nitric oxide release in nitrophorins 2 and 4

JOURNAL OF PHYSICAL CHEMISTRY B; Año: 2009 vol. 1 p. 1192 - 1201

MARCELO A. MARTI; DARIO A ESTRIN; ADRIÁN E. ROITBERG

Molecular Basis for the pH Dependent Structural Transition of Nitrophorin 4

JOURNAL OF PHYSICAL CHEMISTRY B; Año: 2009 p. 2135 - 2142

DIEGO G GAUTO; SANTIAGO DI LELLA; CARLOS A GUARDIA; DARIO A ESTRIN; MARCELO A MARTI

Carbohydrate-binding proteins: Dissecting ligand structures through solvent environment occupancy.

JOURNAL OF PHYSICAL CHEMISTRY B; Año: 2009 p. 8717 - 8724

LUCIANA CAPECE; MARCELO A. MARTI; AXEL BIDON-CHANAL; ALEJANDRO D NADRA; FRANCISCO JAVIER LUQUE; DARIO A ESTRIN

High pressure reveals structural determinants for globin hexacoordination: Neuroglobin and myoglobin cases.

PROTEINS: STRUCTURE, FUNCTION AND GENETICS; Año: 2009 p. 885 - 894

ARIEL LEWIS BALLESTER; DIPANWITA BATABYAL; TSUYOSHI EGAWA; CHANGYUAN LU; YU LIN; MARCELO A MARTI; LUCIANA CAPECE; DARIO A ESTRIN; SYUN-RU YEH

Evidence for a ferryl intermediate in a heme-based dioxygenase

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA; Año: 2009 p. 17371 - 17376

ARIEL A PETRUK; ROSA MARIA ALVAREZ; MARCELO A MARTI

Thyroid Hormones Interactions with DMPC bilayers. A Molecular Dynamics Study.

JOURNAL OF PHYSICAL CHEMISTRY B; Año: 2009 p. 13357 - 13364

A LAMA; S PAWARIA; AXEL BIDON-CHANAL; A ANAND; JOSE L. GELPI; S ARYA; MARCELO A. MARTI; DARÍO A. ESTRIN; FRANCISCO JAVIER LUQUE; KANAK LATA DIKSHIT

Role of Pre-A motif in nitric oxide scavenging by truncated hemoglobin, HbN, of mycobacterium tuberculosis.

JOURNAL OF BIOLOGICAL CHEMISTRY; Año: 2009 p. 14457 - 14468

DAMIAN ALVAREZ PAGGI; DIEGO F MARTIN; ANJA KRANICH; PETER HILDEBRANDT; MARCELO A. MARTI; DANIEL H MURGIDA

Computer simulation and SERR detection of cytochrome c dynamics at SAM-coated electrodes

ELECTROCHIMICA ACTA; Año: 2009 p. 4963 - 4970

DANIELA GIORDANO; LEONARDO BOECHI; ALESSANDRO VERGARA; MARCELO A. MARTI; URI SAMUNI; D DANTSKER; L GRASSI; DARÍO A. ESTRIN; JM FRIEDMAN; L MAZZARELLA; GUIDO DIPRISCO; CINZIA VERDE

The hemoglobins of the sub-Antarctic fish Cottoperca gobio, a phyletically basal species--oxygen-binding equilibria, kinetics and molecular dynamics.

FEBS Journal; Año: 2009 p. 2266 - 2277

ALEJANDRO D NADRA; MARCELO A. MARTI; ALESSANDRA PESCE; MARTINO BOLOGNESI; DARIO A ESTRIN

Exploring the molecular basis of heme coordination in human neuroglobin

PROTEINS: STRUCTURE, FUNCTION AND GENETICS; Año: 2008 p. 695 - 705

MARCELO A. MARTI; MARIANO C. GONZALES LEBRERO; ADRIÁN E. ROITBERG; DARIO A ESTRIN

Bond or Cage Effect: How Nitrophorins Transport and Release Nitric Oxide

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY; Año: 2008 p. 1611 - 1618

LAUTARO D ALVAREZ; MARCELO A. MARTI; ADRIANA S VELEIRO; DIEGO M. PRESSMAN; DARIO A ESTRIN; ADALI PECCI; GERARDO BURTON

Exploring the Molecular Basis of Action of the Passive Antiglucocorticoid 21-Hydroxy-6,19-epoxyprogesterone

JOURNAL OF MEDICINAL CHEMISTRY; Año: 2008 p. 1352 - 1360

GUSTAVO PIERDOMINICI-SOTTILE; MARCELO A. MARTI; JULIANA PALMA

The role of residue Thr122 of methylamine dehydrogenase on the proton transfer from the iminoquinone intermediate to residue Asp76

CHEMICAL PHYSICS LETTERS; Año: 2008 p. 243 - 246

TIONI MF; LLARRULL LI; POEYLAUT-PALENA AA; MARCELO A. MARTI; SAGGU M; PERIYANNAN GR; MATA EG; BENNETT B; DANIEL H MURGIDA; ALEJANDRO J VILA

Trapping and characterization of a reaction intermediate in carbapenem hydrolysis by B. cereus metallo-beta-lactamase

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY; Año: 2008 p. 15852 - 15863

LAUTARO D ALVAREZ; MARCELO A. MARTI; ADRIANA S VELEIRO; RI MISICO; DARIO A ESTRIN; ADALI PECCI; GERARDO BURTON

Hemisuccinate of 21-hydroxy-6,19-epoxyprogesterone: a tissue-specific modulator of the glucocorticoid receptor

ChemMedChem; Año: 2008 p. 1869 - 1877

LAURA L. PERISSINOTTI; MARCELO A. MARTI; FABIO A DOCTOROVICH; FRANCISCO JAVIER LUQUE; DARIO A ESTRIN

A microscopic study of the deoxy-hemoglobin catalyzed generation of nitric oxide from nitrite anion

BIOCHEMISTRY; Año: 2008 p. 9793 - 9802

LUCIANA CAPECE; DARIO A ESTRIN; MARCELO A. MARTI

Dynamical characterization of the Heme NO Oxygen binding (H-NOX) domain. Insight into soluble guanylate cyclase allosteric transition

BIOCHEMISTRY; Año: 2008 p. 9416 - 9427

MARCELO A. MARTI; AXEL BIDON-CHANAL; ALEJANDRO CRESPO; SYUN-RU YEH; VICTOR GUALLAR; F. JAVIER LUQUE; DARIO A ESTRIN

Mechanism of Product Release in NO detoxification from Mycobacterium tuberculosis Truncated Hemoglobin

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY; Año: 2008 p. 1688 - 1693

LEONARDO BOECHI; MARCELO A. MARTI; MARIO MILANI; MARTINO BOLOGNESI; FRANCISCO JAVIER LUQUE; DARIO A ESTRIN

Structural determinants of ligand migration in Mycobacterium tuberculosis truncated hemoglobin O

PROTEINS: STRUCTURE, FUNCTION AND GENETICS; Año: 2008 p. 372 - 379

BIDON-CHANAL; MARCELO A. MARTI; DARIO A ESTRIN; F. JAVIER LUQUE

Dynamical regulation of ligand migration by a gate-opening molecular switch in truncated hemoglobin-N from Mycobacterium tuberculosis

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY; Año: 2007 vol. 219 p. 6782 - 6788

MARCELO A. MARTI; LUCIANA CAPECE; DAMIAN E BIKIEL; BRUNO FALCONE; DARIO A ESTRIN

Oxygen affinity controlled by dynamical distal conformations: The soybean leghemoglobin and the Paramecium caudatum hemoglobin cases

PROTEINS: STRUCTURE, FUNCTION AND GENETICS; Año: 2007 vol. 68 p. 480 - 487

SANTIAGO DI LELLA; MARCELO A. MARTI; ROSA MARIA ALVAREZ; DARIO A ESTRIN; JUAN C. D. RICCI

Characterization of the galectin-1 carbohydrate recognition domain in terms of solvent occupancy.

JOURNAL OF PHYSICAL CHEMISTRY B; Año: 2007 vol. 111 p. 7360 - 7366

HUI XIONG; ALEJANDRO CRESPO; MARCELO A. MARTI; DARIO A ESTRIN; ADRIÁN E. ROITBERG

Free energy calculations with non-equilibrium methods: Applications of the Jarzynski relationship

THEORETICAL CHEMISTRY ACCOUNTS; Año: 2006 vol. 116 p. 338 - 346

DAMIÁN E. BIKIEL; LEONARDO BOECHI; LUCIANA CAPECE; ALEJANDRO CRESPO; PABLO M. DE BIASE; SANTIAGO DI LELLA; MARIANO C. GONZALES LEBRERO; MARCELO A. MARTI; ALEJANDRO D. NADRA; LAURA L. PERISSINOTTI; DAMIÁN A. SCHERLIS; DARIO A ESTRIN

Modeling heme proteins using atomistic simulations

PHYSICAL CHEMISTRY CHEMICAL PHYSICS; Año: 2006 p. 5611 - 5628

ALEJANDRO CRESPO; MARCELO A. MARTI; ADRIÁN E. ROITBERG; L. MARIO AMZEL; DARIO A ESTRIN

The Catalytic Mechanism of Peptidylglycine a-Hydroxylating Monooxygenase Investigated by Computer Simulation

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY; Año: 2006 vol. 128 p. 12817 - 12828

LUCIANA CAPECE; MARCELO A. MARTI; ALEJANDRO CRESPO; FABIO A DOCTOROVICH; DARÍO A. ESTRIN

Heme protein oxygen affinity regulation exerted by proximal effects

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY; Año: 2006 vol. 128 p. 12455 - 12461

AXEL BIDON-CHANAL; MARCELO A. MARTI; ALEJANDRO CRESPO; MARIO MILANI; MODESTO OROZCO; MARTINO BOLOGNESI; F. JAVIER LUQUE; DARIO A ESTRIN

Ligand-induced dynamical regulation of NO conversion in Mycobacterium tuberculosis truncated hemoglobin-N

PROTEINS: STRUCTURE, FUNCTION AND GENETICS; Año: 2006 vol. 64 p. 457 - 464

MARCELO A. MARTI; ALEJANDRO CRESPO; LUCIANA CAPECE; LEONARDO BOECHI; DAMIAN E BIKIEL; DAMIÁN A. SCHERLIS; DARIO A ESTRIN

Dioxygen affinity in heme proteins investigated by computer simulation

JOURNAL OF INORGANIC BIOCHEMISTRY; Año: 2006 vol. 100 p. 761 - 770

MARCELO A. MARTI; DAMÍAN E. BIKIEL; ALEJANDRO CRESPO; MARCO NARDINI; MARTINO BOLOGNESI; DARIO A ESTRIN

Two distinct heme distal site states define Cerebratulus lacteus mini-hemoglobin oxygen affinity

PROTEINS: STRUCTURE, FUNCTION AND GENETICS; Año: 2005 vol. 62 p. 641 - 648

M. LAURA. FERNÁNDEZ; MARCELO A. MARTI; ALEJANDRO CRESPO; DARÍO A. ESTRIN

Proximal effects in the modulation of nitric oxide synthase reactivity: A QM-MM study

JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY; Lugar: Berlin; Año: 2005 vol. 10 p. 595 - 604

MARCELO A. MARTI; LUCIANA CAPECE; ALEJANDRO CRESPO; FABIO DOCTOROVICH; DARIO A ESTRIN

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; Año: 2005 vol. 127 p. 7721 - 7728

ALEJANDRO CRESPO; MARCELO A. MARTI; DARIO A ESTRIN; ADRIÁN E. ROITBERG

Multiple-steering QM-MM calculation of the free energy profile in chorismate mutase

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY; Año: 2005 vol. 127 p. 6940 - 6941

ALEJANDRO CRESPO; MARCELO A. MARTI; SUSANA G KALKO; ANTONIO MORREALE; MODESTO OROZCO; JOSE L. GELPI; F. JAVIER LUQUE; DARÍO A. ESTRIN

Theoretical Study of the Truncated Hemoglobin HbN: Exploring the Molecular Basis of the NO Detoxification Mechanism

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY; Año: 2005 vol. 127 p. 4433 - 4444

MARCELO A. MARTI; SARA E. BARI; DARIO A ESTRIN; FABIO A DOCTOROVICH

Discrimination of nitroxyl and nitric oxide by water-soluble Mn(III) porphyrins

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY; Año: 2005 vol. 127 p. 4680 - 4684

MARCELO A. MARTÍ; ALEJANDRO CRESPO; SARA E. BARI; FABIO A. DOCTOROVICH; DARIO A ESTRIN

QM-MM Study of Nitrite Reduction by Nitrite Reductase of Pseudomonas aeruginosa

JOURNAL OF PHYSICAL CHEMISTRY B; Año: 2004 vol. 108 p. 18073 - 18080

SARA E. BARI,; MARCELO A. MARTÍ; VALENTÍN T. AMOREBIETA; DARÍO A. ESTRIN; FABIO DOCTOROVICH

Fast Nitroxyl Trapping by Ferric Porphyrins

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY; Año: 2003 vol. 125 p. 15272 - 15273

MARCELO A. MARTI; DAMINA A SCHERLIS; FABIO A DOCTOROVICH; PABLO ORDEJÓM; DARIO A ESTRIN

Modulation of the NO transeffect in heme proteins: implications for the activation of soluble guanylate cyclase

JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY; Año: 2003 vol. 8 p. 595 - 600

ALEJANDRO CRESPO; DAMIAN SHERLIS; MARCELO A. MARTI; PABLO ORDEJÓN; ADRIÁN E. ROITBERG; DARIO A ESTRIN

A DFT-Based QM-MM Approach Designed for the Treatment of Large Molecular Systems: Application to Chorismate Mutase

JOURNAL OF PHYSICAL CHEMISTRY B; Año: 2003 vol. 107 p. 13728 - 13736

DAMIÁN A. SCHERLIS; MARCELO A. MARTÍ; PABLO ORDEJÓN; DARÍO A. ESTRIN

Environment effects on chemical reactivity of heme proteins

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY; Año: 2002 vol. 90 p. 1505 - 1514