Marcelo Adrián Martí : rechercher sur Z-Library

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1

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

Arcon, Juan Pablo, Defelipe, Lucas A., Modenutti, Carlos P., López, Elias D., Alvarez Garcia, Daniel, Barril, Xavier, Turjanski, Adrián G., Martí, Marcelo A.

Journal:

Journal of Chemical Information and Modeling

Année:

2018

Langue:

english

Fichier:

PDF, 257 KB

english, 2018

2

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

Arcon, Juan Pablo, Modenutti, Carlos P, Avendano, Demian, Lopez, Elias D, Defelipe, Lucas A, Alessandra Ambrosio, Francesca, Turjanski, Adrian G, Forli, Stefano, Marti, Marcelo A, Cowen, Lenore

Journal:

Année:

2019

Langue:

english

Fichier:

PDF, 213 KB

english, 2019

3

Physiological concentrations of melatonin inhibit the nitridergic pathway in the Syrian hamster retina

Daniel A. Sáenz, Adrián G. Turjanski, Geraldine B. Sacca, Marcelo Marti, Fabio Doctorovich, María I. Keller Sarmiento, Darío A. Estrin, Ruth E. Rosenstein

Journal:

Journal of Pineal Research

Année:

2002

Langue:

english

Fichier:

PDF, 296 KB

english, 2002

4

Substrate stereo-specificity in tryptophan dioxygenase and indoleamine 2,3-dioxygenase

Luciana Capece, Mehrnoosh Arrar, Adrian E. Roitberg, Syun-Ru Yeh, Marcelo A. Marti, Dario A. Estrin

Journal:

Proteins: Structure, Function, and Bioinformatics

Année:

2010

Langue:

english

Fichier:

PDF, 596 KB

english, 2010

5

Free Energy Calculations with Non-Equilibrium Methods: Applications of the Jarzynski Relationship

Hui Xiong, Alejandro Crespo, Marcelo Marti, Dario Estrin, Adrian E. Roitberg

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Année:

2006

Langue:

english

Fichier:

PDF, 358 KB

english, 2006

6

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

Mariela del Carmen Carrica, Ignacio Fernandez, Marcelo Adrián Martí, Gastón Paris, Fernando Alberto Goldbaum

Journal:

Molecular Microbiology

Année:

2012

Langue:

english

Fichier:

PDF, 593 KB

english, 2012

7

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

Crespo, Alejandro, Martí, Marcelo A., Roitberg, Adrian E., Amzel, L. Mario, Estrin, Darío A.

Journal:

Journal of the American Chemical Society

Année:

2006

Langue:

english

Fichier:

PDF, 361 KB

english, 2006

8

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

Martí, Marcelo A., Lebrero, Mariano C. González, Roitberg, Adrián E., Estrin, Dario A.

Journal:

Journal of the American Chemical Society

Année:

2008

Langue:

english

Fichier:

PDF, 374 KB

english, 2008

9

Multiple-Steering QM−MM Calculation of the Free Energy Profile in Chorismate Mutase

Crespo, Alejandro, Martí, Marcelo A., Estrin, Darío A., Roitberg, Adrian E.

Journal:

Journal of the American Chemical Society

Année:

2005

Langue:

english

Fichier:

PDF, 122 KB

english, 2005

10

p38γ Activation Triggers Dynamical Changes in Allosteric Docking Sites

Rodriguez Limardo, Ramiro G., Ferreiro, Dardo N., Roitberg, Adrián E., Marti, Marcelo A., Turjanski, Adrian G.

Journal:

Année:

2011

Langue:

english

Fichier:

PDF, 4.50 MB

english, 2011

11

Molecular Dynamics Simulations Provide Atomistic Insight into Hydrogen Exchange Mass Spectrometry Experiments

Petruk, Ariel A., Defelipe, Lucas A., Rodríguez Limardo, Ramiro G., Bucci, Hernán, Marti, Marcelo A., Turjanski, Adrian G.

Journal:

Journal of Chemical Theory and Computation

Année:

2013

Langue:

english

Fichier:

PDF, 1.75 MB

english, 2013

12

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

Dumas, Victoria G., Defelipe, Lucas A., Petruk, Ariel A., Turjanski, Adrian G., Marti, Marcelo A.

Journal:

Proteins: Structure, Function, and Bioinformatics

Année:

2014

Langue:

english

Fichier:

PDF, 728 KB

english, 2014

13

pH-Dependent Mechanism of Nitric Oxide Release in Nitrophorins 2 and 4

Swails, Jason M., Meng, Yilin, Walker, F. Ann, Marti, Marcelo A., Estrin, Dario A., Roitberg, Adrian E.

Journal:

Journal of Physical Chemistry B

Année:

2009

Langue:

english

Fichier:

PDF, 1.87 MB

english, 2009

14

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

Crespo, Alejandro, Scherlis, Damián A., Martí, Marcelo A., Ordejón, Pablo, Roitberg, Adrián E., Estrin, Darío A.

Journal:

Journal of Physical Chemistry B

Année:

2003

Langue:

english

Fichier:

PDF, 212 KB

english, 2003

15

Improving Efficiency in SMD Simulations Through a Hybrid Differential Relaxation Algorithm

Ramírez, Claudia L., Zeida, Ari, Jara, Gabriel E., Roitberg, Adrián E., Martí, Marcelo A.

Journal:

Journal of Chemical Theory and Computation

Année:

2014

Langue:

english

Fichier:

PDF, 608 KB

english, 2014

16

Underlying Thermodynamics of pH-Dependent Allostery

Di Russo, Natali V., Martí, Marcelo A., Roitberg, Adrian E.

Journal:

Journal of Physical Chemistry B

Année:

2014

Langue:

english

Fichier:

PDF, 2.45 MB

english, 2014

17

pH-Dependent Conformational Changes in Proteins and Their Effect on Experimental pKas: The Case of Nitrophorin 4

Di Russo, Natali V., Estrin, Dario A., Martí, Marcelo A., Roitberg, Adrian E., Briggs, James M.

Journal:

PLoS Computational Biology

Année:

2012

Langue:

english

Fichier:

PDF, 390 KB

english, 2012

18

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

Defelipe, Lucas A., Lanzarotti, Esteban, Gauto, Diego, Marti, Marcelo A., Turjanski, Adrián G., Wade, Rebecca C.

Journal:

PLoS Computational Biology

Année:

2015

Langue:

english

Fichier:

PDF, 3.13 MB

english, 2015

19

WATCLUST: a tool for improving the design of drugs based on protein-water interactions: Fig. 1.

López, Elias D., Arcon, Juan Pablo, Gauto, Diego F., Petruk, Ariel A., Modenutti, Carlos P., Dumas, Victoria G., Marti, Marcelo A., Turjanski, Adrian G.

Journal:

Année:

2015

Langue:

english

Fichier:

PDF, 174 KB

english, 2015

20

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

Defelipe, Lucas A., Radusky, Leandro, Lanzarotti, Esteban, Turjanski, Adrián G., Marti, Marcelo A., Do Porto, Dario Fernández, Sosa, Ezequiel, Pereira Ramos, Pablo Ivan, Nicolás, Marisa Fabiana

Journal:

Année:

2015

Langue:

english

Fichier:

PDF, 2.55 MB

english, 2015

21

Structural insights into the HWE histidine kinase family: The Brucella blue light-activated histidine kinase domain

Rinaldi, Jimena, Arrar, Mehrnoosh, Sycz, Gabriela, Cerutti, María Laura, Berguer, Paula M., Paris, Gastón, Estrín, Darío Ariel, Martí, Marcelo Adrián, Klinke, Sebastián, Goldbaum, Fernando Alberto

Journal:

Journal of Molecular Biology

Année:

2016

Langue:

english

Fichier:

PDF, 1.24 MB

english, 2016

22

Structural study of a flexible active site loop in human indoleamine 2,3-dioxygenase and its functional implications

Alvarez, Lucia, Lewis Ballester, Ariel, Roitberg, Adrian E., Estrin, Dario A, Yeh, Syun-Ru, Marti, Marcelo A., Capece, Luciana

Journal:

Année:

2016

Langue:

english

Fichier:

PDF, 1.80 MB

english, 2016

23

Coarse-grained simulations of heme proteins: validation and study of large conformational transitions

Ramirez, Claudia Lilian, Petruk, Ariel, Bringas, Mauro, Estrin, Dario A, Roitberg, Adrian E., Marti, Marcelo A., Capece, Luciana

Journal:

Journal of Chemical Theory and Computation

Année:

2016

Langue:

english

Fichier:

PDF, 1.57 MB

english, 2016

24

Theoretical Insights into the Reaction and Inhibition Mechanism of Metal-Independent Retaining Glycosyltransferase Responsible for Mycothiol Biosynthesis

Blanco Capurro, Juan I., Hopkins, Chad W., Pierdominici Sottile, Gustavo, González Lebrero, Mariano C., Roitberg, Adrian E., Marti, Marcelo A.

Journal:

Journal of Physical Chemistry B

Année:

2017

Langue:

english

Fichier:

PDF, 873 KB

english, 2017

25

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

Arcon, Juan Pablo, Defelipe, Lucas A., Modenutti, Carlos P., López, Elias D., Alvarez-Garcia, Daniel, Barril, Xavier, Turjanski, Adrián G., Martí, Marcelo A.

Journal:

Journal of Chemical Information and Modeling

Année:

2017

Langue:

english

Fichier:

PDF, 15.52 MB

english, 2017

26

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

Radusky, Leandro, Ruiz-Carmona, Sergio, Modenutti, Carlos, Barril, Xavier, Turjanski, Adrian G., Martí, Marcelo A.

Journal:

Journal of Chemical Information and Modeling

Année:

2017

Langue:

english

Fichier:

PDF, 2.67 MB

english, 2017

27

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

Defelipe, Lucas A., Osman, Federico, Marti, Marcelo A., Turjanski, Adrián G.

Journal:

Biochemical and Biophysical Research Communications

Année:

2017

Langue:

english

Fichier:

PDF, 1.63 MB

english, 2017

28

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

Marsico, Franco, Burastero, Osvaldo, Defelipe, Lucas A., Lopez, Elias Daniel, Arrar, Mehrnoosh, Turjanski, Adrián G., Marti, Marcelo A.

Journal:

Biochemical and Biophysical Research Communications

Année:

2017

Langue:

english

Fichier:

PDF, 3.56 MB

english, 2017

29

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

Sosa, Ezequiel J, Burguener, Germán, Lanzarotti, Esteban, Defelipe, Lucas, Radusky, Leandro, Pardo, Agustín M, Marti, Marcelo, Turjanski, Adrián G, Fernández Do Porto, Darío

Journal:

Nucleic Acids Research

Année:

2018

Langue:

english

Fichier:

PDF, 924 KB

english, 2018

30

Corrigendum to “A whole genome bioinformatic approach to determine potential latent phase specific targets in Mycobacterium tuberculosis ” [Tuberculosis 97 (March 2016) 181–192]

Defelipe, Lucas A., Do Porto, Dario Fernandez, Ramos, Pablo Ivan Pereira, Nicolas, Marisa Fabiana, Sosa, Ezequiel, Radusky, Leandro, Lanzarotti, Esteban, Turjanski, Adrian G., Marti, Marcelo A.

Journal:

Année:

2018

Langue:

english

Fichier:

PDF, 124 KB

english, 2018

31

Genetics and genomic medicine in Argentina

Vishnopolska, Sebastián A., Turjanski, Adrián G., Herrera Piñero, Mariana, Groisman, Boris, Liascovich, Rosa, Chiesa, Ana, Marti, Marcelo A.

Journal:

Molecular Genetics & Genomic Medicine

Année:

2018

Langue:

english

Fichier:

PDF, 1.32 MB

english, 2018

32

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

Martín, Mariano, Modenutti, Carlos Pablo, Peyret, Victoria, Geysels, Romina Celeste, Darrouzet, Elisabeth, Pourcher, Thierry, Masini-Repiso, Ana María, Martí, Marcelo Adrián, Carrasco, Nancy, Nicola,

Journal:

Année:

2018

Langue:

english

Fichier:

PDF, 4.88 MB

english, 2018

33

Solvents to Fragments to Drugs: MD Applications in Drug Design

Defelipe, Lucas, Arcon, Juan, Modenutti, Carlos, Marti, Marcelo, Turjanski, Adrián, Barril, Xavier

Journal:

Année:

2018

Langue:

english

Fichier:

PDF, 885 KB

english, 2018

34

Gordon Holmes Syndrome caused by RNF216 novel mutation in 2 Argentinean siblings

Calandra, Cristian R, Mocarbel, Yamile, Vishnopolska, Sebastian A, Toneguzzo, Vanessa, Oliveri, Jaen, Cazado, Enrique Carlos, Biagioli, German, Turjanksi, Adrián G, Marti, Marcelo

Journal:

Movement Disorders Clinical Practice

Année:

2018

Langue:

english

Fichier:

PDF, 879 KB

english, 2018

35

VarQ: A Tool for the Structural and Functional Analysis of Human Protein Variants

Radusky, Leandro, Modenutti, Carlos, Delgado, Javier, Bustamante, Juan P., Vishnopolska, Sebastian, Kiel, Christina, Serrano, Luis, Marti, Marcelo, Turjanski, Adrián

Journal:

Frontiers in Genetics

Année:

2018

Fichier:

PDF, 2.15 MB

2018

36

VarQ: A Tool for the Structural and Functional Analysis of Human Protein Variants

Radusky, Leandro, Modenutti, Carlos, Delgado, Javier, Bustamante, Juan P., Vishnopolska, Sebastian, Kiel, Christina, Serrano, Luis, Marti, Marcelo, Turjanski, Adrián

Journal:

Frontiers in Genetics

Année:

2018

Langue:

english

Fichier:

PDF, 2.15 MB

english, 2018

37

Cosolvent-based Protein Pharmacophore for Ligand Enrichment in Virtual Screening

Arcon, Juan Pablo, Defelipe, Lucas A Alfredo, Lopez, Elias Daniel, Burastero, Osvaldo, Modenutti, Carlos Pablo, Barril, Xavier, Marti, Marcelo A., Turjanski, Adrian Gustavo

Journal:

Journal of Chemical Information and Modeling

Année:

2019

Langue:

english

Fichier:

PDF, 878 KB

english, 2019

38

Conformational and Reaction Dynamic Coupling in Histidine Kinases. Insights from hybrid QM/MM simulations.

Olivieri, Federico Alberto, Burastero, Osvaldo, Drusin, Salvador, Defelipe, Lucas A, Wetzler, Diana E., Turjanski, Adrian Gustavo, Marti, Marcelo A.

Journal:

Journal of Chemical Information and Modeling

Année:

2020

Fichier:

PDF, 691 KB

2020