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1

Elucidating how two different types of bleaching earths widely used in vegetable oils industry remove carotenes from palm oil: Equilibrium, kinetics and thermodynamic parameters

Almeida, Erislene A., Carvalho, Ariane Cristina Boechie, de Souza Soares, Isabela Oliveira, Valadares, Leonardo Fonseca, Mendonça, Andressa Regina Vasques, Junior, Ivanildo José Silva, Monteiro, Simon

Journal:

Food Research International

Year:

2019

Language:

english

File:

PDF, 669 KB

english, 2019

2

Modeling heme proteins using atomistic simulations

Bikiel, Dami?n E., Boechi, Leonardo, Capece, Luciana, Crespo, Alejandro, De Biase, Pablo M., Di Lella, Santiago, Gonz?lez Lebrero, Mariano C., Mart?, Marcelo A., Nadra, Alejandro D., Perissinotti, Lau

Journal:

Physical Chemistry Chemical Physics

Year:

2006

Language:

english

File:

PDF, 819 KB

english, 2006

3

Protonation of histidine 55 affects the oxygen access to heme in the alpha chain of the hemoglobin from the Antarctic fish Trematomus bernacchii

Leonardo Boechi, Marcelo A. Martì, Alessandro Vergara, Filomena Sica, Lelio Mazzarella, Dario A. Estrin, Antonello Merlino

Journal:

Year:

2011

Language:

english

File:

PDF, 367 KB

english, 2011

4

Structure and dynamics of Antarctic fish neuroglobin assessed by computer simulations

Ignacio Boron, Roberta Russo, Leonardo Boechi, C.-H. Christina Cheng, Guido di Prisco, Darío A. Estrin, Cinzia Verde, Alejandro D. Nadra

Journal:

Year:

2011

Language:

english

File:

PDF, 502 KB

english, 2011

5

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

Flavio Forti, Leonardo Boechi, Dario A. Estrin, Marcelo A. Marti

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 3.41 MB

english, 2011

6

Protein dynamics and ligand migration interplay as studied by computer simulation

Pau Arroyo-Mañez, Damián E. Bikiel, Leonardo Boechi, Luciana Capece, Santiago Di Lella, Darío A. Estrin, Marcelo A. Martí, Diego M. Moreno, Alejandro D. Nadra, Ariel A. Petruk

Journal:

Biochimica et Biophysica Acta (BBA) - Proteins and Proteomics

Year:

2011

Language:

english

File:

PDF, 994 KB

english, 2011

7

Dioxygen affinity in heme proteins investigated by computer simulation

Marcelo A. Marti, Alejandro Crespo, Luciana Capece, Leonardo Boechi, Damián E. Bikiel, Damián A. Scherlis, Dario A. Estrin

Journal:

Journal of Inorganic Biochemistry

Year:

2006

Language:

english

File:

PDF, 478 KB

english, 2006

8

Structural determinants of ligand migration in Mycobacterium tuberculosis truncated hemoglobin O

Leonardo Boechi, Marcelo A. Martí, Mario Milani, Martino Bolognesi, F. Javier Luque, Darío A. Estrin

Journal:

Proteins: Structure, Function, and Bioinformatics

Year:

2008

Language:

english

File:

PDF, 459 KB

english, 2008

9

Unraveling the molecular basis for ligand binding in truncated hemoglobins: The trHbO Bacillus subtilis case

Leonardo Boechi, Pau Arroyo Mañez, F. Javier Luque, Marcelo A. Marti, Dario A. Estrin

Journal:

Proteins: Structure, Function, and Bioinformatics

Year:

2010

Language:

english

File:

PDF, 375 KB

english, 2010

10

The peculiar heme pocket of the 2/2 hemoglobin of cold-adaptedPseudoalteromonas haloplanktisTAC125

Barry D. Howes, Daniela Giordano, Leonardo Boechi, Roberta Russo, Simona Mucciacciaro, Chiara Ciaccio, Federica Sinibaldi, Maria Fittipaldi, Marcelo A. Martí, Darío A. Estrin, Guido di Prisco, Massimo

Journal:

JBIC Journal of Biological Inorganic Chemistry

Year:

2011

Language:

english

File:

PDF, 538 KB

english, 2011

11

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

Daniela Giordano, Leonardo Boechi, Alessandro Vergara, Marcelo A. Martí, Uri Samuni, David Dantsker, Luigi Grassi, Darío A. Estrin, Joel M. Friedman, Lelio Mazzarella, Guido di Prisco, Cinzia Verde

Journal:

Year:

2009

Language:

english

File:

PDF, 1.31 MB

english, 2009

12

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

Diego M. Moreno, Marcelo A. Martí, Pablo M. De Biase, Darío A. Estrin, Verónica Demicheli, Rafael Radi, Leonardo Boechi

Journal:

Archives of Biochemistry and Biophysics

Year:

2011

Language:

english

File:

PDF, 834 KB

english, 2011

13

Membrane Protein Folding: Mechanistic and Kinetic Implications

Boechi, Leonardo, Oklejas, Vanessa, Wolynes, Peter G.

Journal:

Biophysical Journal

Year:

2012

Language:

english

File:

PDF, 41 KB

english, 2012

14

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

Dardo N. Ferreiro, Leonardo Boechi, Darío A. Estrin, Marcelo A. Martí

Journal:

Journal of Inorganic Biochemistry

Year:

2013

Language:

english

File:

PDF, 864 KB

english, 2013

15

Hydrophobic Effect Drives Oxygen Uptake in Myoglobin via Histidine E7

Boechi, L., Arrar, M., Marti, M. A., Olson, J. S., Roitberg, A. E., Estrin, D. A.

Journal:

Journal of Biological Chemistry

Year:

2013

Language:

english

File:

PDF, 1.87 MB

english, 2013

16

Heme Pocket Structural Properties of a Bacterial Truncated Hemoglobin from Thermobifida fusca

Droghetti, Enrica, Nicoletti, Francesco Paolo, Bonamore, Alessandra, Boechi, Leonardo, Arroyo Mañez, Pau, Estrin, Dario A., Boffi, Alberto, Smulevich, Giulietta, Feis, Alessandro

Journal:

Year:

2010

Language:

english

File:

PDF, 4.33 MB

english, 2010

17

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

Capece, Luciana, Boechi, Leonardo, Perissinotti, Laura L., Arroyo-Mañez, Pau, Bikiel, Damián E., Smulevich, Giulietta, Marti, Marcelo A., Estrin, Dario A.

Journal:

Biochimica et Biophysica Acta (BBA) - Proteins and Proteomics

Year:

2013

Language:

english

File:

PDF, 1.79 MB

english, 2013

18

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

Arroyo Mañez, Pau, Lu, Changyuan, Boechi, Leonardo, Martí, Marcelo A., Shepherd, Mark, Wilson, Jayne Louise, Poole, Robert K., Luque, F. Javier, Yeh, Syun-Ru, Estrin, Darío A.

Journal:

Year:

2011

Language:

english

File:

PDF, 3.54 MB

english, 2011

19

Substrate-dependent dynamics of UDP-galactopyranose mutase: Implications for drug design

Boechi, Leonardo, de Oliveira, Cesar Augusto F., Da Fonseca, Isabel, Kizjakina, Karina, Sobrado, Pablo, Tanner, John J., McCammon, J. Andrew

Journal:

Protein Science

Year:

2013

Language:

english

File:

PDF, 2.18 MB

english, 2013

20

Sulfide Binding Properties of Truncated Hemoglobins

Nicoletti, Francesco P., Comandini, Alessandra, Bonamore, Alessandra, Boechi, Leonardo, Boubeta, Fernando Martin, Feis, Alessandro, Smulevich, Giulietta, Boffi, Alberto

Journal:

Year:

2010

Language:

english

File:

PDF, 974 KB

english, 2010

21

Molecular basis of thermal stability in truncated (2/2) hemoglobins

Bustamante, Juan P., Bonamore, Alessandra, Nadra, Alejandro D., Sciamanna, Natascia, Boffi, Alberto, Estrin, Darío A., Boechi, Leonardo

Journal:

Biochimica et Biophysica Acta (BBA) - General Subjects

Year:

2014

Language:

english

File:

PDF, 1.33 MB

english, 2014

22

Trypsinogen Activation Observed in Accelerated Molecular Dynamics Simulations

Boechi, Leonardo, McCammon, J. Andrew

Journal:

Biophysical Journal

Year:

2014

Language:

english

File:

PDF, 70 KB

english, 2014

23

P04 Reactivity of inorganic sulfide species towards hemeproteins model compounds. Theoretical and experimental perspective

Bari, Sara E., Boubeta, Fernando, Bieza, Silvina A., Boechi, Leonardo, Estrin, Darío

Journal:

Year:

2013

Language:

english

File:

PDF, 39 KB

english, 2013

24

Structure, mechanism, and dynamics of UDP-galactopyranose mutase

Tanner, John J., Boechi, Leonardo, Andrew McCammon, J., Sobrado, Pablo

Journal:

Archives of Biochemistry and Biophysics

Year:

2014

Language:

english

File:

PDF, 5.09 MB

english, 2014

25

Ligand Uptake Modulation by Internal Water Molecules and Hydrophobic Cavities in Hemoglobins

Bustamante, Juan P., Abbruzzetti, Stefania, Marcelli, Agnese, Gauto, Diego, Boechi, Leonardo, Bonamore, Alessandra, Boffi, Alberto, Bruno, Stefano, Feis, Alessandro, Foggi, Paolo, Estrin, Dario A., Vi

Journal:

Journal of Physical Chemistry B

Year:

2014

Language:

english

File:

PDF, 2.67 MB

english, 2014

26

Trypsinogen activation as observed in accelerated molecular dynamics simulations

Boechi, Leonardo, Pierce, Levi, Komives, Elizabeth A., McCammon, J. Andrew

Journal:

Protein Science

Year:

2014

Language:

english

File:

PDF, 1.54 MB

english, 2014

27

Fluoride as a Probe for H-Bonding Interactions in the Active Site of Heme Proteins: The Case of Thermobifida fusca Hemoglobin

Nicoletti, Francesco P., Droghetti, Enrica, Boechi, Leonardo, Bonamore, Alessandra, Sciamanna, Natascia, Estrin, Darío A., Feis, Alessandro, Boffi, Alberto, Smulevich, Giulietta

Journal:

Journal of the American Chemical Society

Year:

2011

Language:

english

File:

PDF, 3.42 MB

english, 2011

28

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

Forti, Flavio, Boechi, Leonardo, Bikiel, Damian, Martí, Marcelo A., Nardini, Marco, Bolognesi, Martino, Viappiani, Cristiano, Estrin, Darío, Luque, F. Javier

Journal:

Journal of Physical Chemistry B

Year:

2011

Language:

english

File:

PDF, 4.21 MB

english, 2011

29

Role of Heme Distortion on Oxygen Affinity in Heme Proteins: The Protoglobin Case

Bikiel, Damián E., Forti, Flavio, Boechi, Leonardo, Nardini, Marco, Luque, F. Javier, Martí, Marcelo A., Estrin, Darío A.

Journal:

Journal of Physical Chemistry B

Year:

2010

Language:

english

File:

PDF, 2.06 MB

english, 2010

30

Reactivity of Inorganic Sulfide Species toward a Heme Protein Model

Bieza, Silvina A., Boubeta, Fernando, Feis, Alessandro, Smulevich, Giulietta, Estrin, Darío A., Boechi, Leonardo, Bari, Sara E.

Journal:

Inorganic Chemistry

Year:

2015

Language:

english

File:

PDF, 1.59 MB

english, 2015

31

AIP Conference Proceedings [AIP XXII INTERNATIONAL CONFERENCE ON RAMAN SPECTROSCOPY - Boston (MA) (8–10 August 2010)] - High Protein Structural Flexibility Of A Truncated Hemoglobin From An Antarctic Cold-Adapted Bacterium

Howes, Barry D., Giordano, Daniela, Boechi, Leonardo, Mucciacciaro, Simona, Fittipaldi, Maria, Estrin, Darío A., Coletta, Massimo, Verde, Cinzia, Smulevich, Giulietta, Champion, P. M., Ziegler, L. D.

Year:

2010

Language:

english

File:

PDF, 78 KB

english, 2010

32

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

Bustamante, Juan P., Szretter, María E., Sued, Mariela, Martí, Marcelo A., Estrin, Darío A., Boechi, Leonardo

Journal:

Year:

2016

Language:

english

File:

PDF, 395 KB

english, 2016

33

The N-terminal pre-A region of Mycobacterium tuberculosis 2/2HbN promotes NO-dioxygenase activity

Pesce, Alessandra, Bustamante, Juan P., Bidon-Chanal, Axel, Boechi, Leonardo, Estrin, Darío A., Luque, Francisco Javier, Sebilo, Anne, Guertin, Michel, Bolognesi, Martino, Ascenzi, Paolo, Nardini, Mar

Journal:

Year:

2016

Language:

english

File:

PDF, 1.86 MB

english, 2016

34

Structural flexibility of the heme cavity in the cold-adapted truncated hemoglobin from the Antarctic marine bacterium Pseudoalteromonas haloplanktis TAC125

Giordano, Daniela, Pesce, Alessandra, Boechi, Leonardo, Bustamante, Juan Pablo, Caldelli, Elena, Howes, Barry D., Riccio, Alessia, di Prisco, Guido, Nardini, Marco, Estrin, Dario, Smulevich, Giulietta

Journal:

Year:

2015

Language:

english

File:

PDF, 1.21 MB

english, 2015

35

Access and Binding of H 2 S to Hemeproteins: The Case of HbI of Lucina Pectinata

Boubeta, Fernando Martin, Bari, Sara Elizabeth, Estrin, Dario A, Boechi, Leonardo

Journal:

Journal of Physical Chemistry B

Year:

2016

Language:

english

File:

PDF, 2.02 MB

english, 2016

36

Role of PheE15 Gate in Ligand Entry and Nitric Oxide Detoxification Function of Mycobacterium tuberculosis Truncated Hemoglobin N

Oliveira, Ana, Singh, Sandeep, Bidon-Chanal, Axel, Forti, Flavio, Martí, Marcelo A., Boechi, Leonardo, Estrin, Dario A., Dikshit, Kanak L., Luque, F. Javier, Carloni, Paolo

Journal:

Year:

2012

Language:

english

File:

PDF, 1.25 MB

english, 2012

37

Mechanism of Sulfide Binding by Ferric Hemeproteins

Boubeta, Fernando M., Bieza, Silvina A., Bringas, Mauro, Estrin, Darío A., Boechi, Leonardo, Bari, Sara E.

Journal:

Inorganic Chemistry

Year:

2018

Language:

english

File:

PDF, 1.67 MB

english, 2018

38

Cold-Adaptation Signatures in the Ligand Rebinding Kinetics to the Truncated Hemoglobin of the Antarctic Bacterium Pseudoalteromonas haloplanktis TAC125

Boubeta, Fernando M., Boechi, Leonardo, Estrin, Dario, Patrizi, Barbara, Di Donato, Mariangela, Iagatti, Alessandro, Giordano, Daniela, Verde, Cinzia, Bruno, Stefano, Abbruzzetti, Stefania, Viappiani,

Journal:

Journal of Physical Chemistry B

Year:

2018

Language:

english

File:

PDF, 2.91 MB

english, 2018

39

On the accurate estimation of free energies using the jarzynski equality

Arrar, Mehrnoosh, Boubeta, Fernando Martín, Szretter, Maria Eugenia, Sued, Mariela, Boechi, Leonardo, Rodriguez, Daniela

Journal:

Journal of Computational Chemistry

Year:

2018

Language:

english

File:

PDF, 1.42 MB

english, 2018

40

Lessons learned about steered molecular dynamics simulations and free energy calculations

Boubeta, Fernando Martín, Contestín García, Rocío María, Lorenzo, Ezequiel Norberto, Boechi, Leonardo, Estrin, Dario, Sued, Mariela, Arrar, Mehrnoosh

Journal:

Chemical Biology & Drug Design

Year:

2019

Language:

english

File:

PDF, 1.44 MB

english, 2019

41

Hemeproteins as Targets for Sulfide Species

Boubeta, Fernando Martín, Bieza, Silvina Andrea, Bringas, Mauro, Palermo, Juan Cruz, Boechi, Leonardo, Estrin, Darío Ariel, Bari, Sara Elizabeth

Journal:

Antioxidants & Redox Signaling

Year:

2019

Language:

english

File:

PDF, 564 KB

english, 2019

42

Hemeproteins as Targets for Sulfide Species

Boubeta, Fernando Martín, Bieza, Silvina Andrea, Bringas, Mauro, Palermo, Juan Cruz, Boechi, Leonardo, Estrin, Darío Ariel, Bari, Sara Elizabeth

Journal:

Antioxidants & Redox Signaling

Year:

2019

File:

PDF, 564 KB

2019

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