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L. Capece · SciRah

Researcher profile · Semantic Scholar

L. Capece

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L. Capece — researcher profile on SciRah

h-index: 25
Works: 65
Citations: 1,575

Most-cited papers

Evidence for a ferryl intermediate in a heme-based dioxygenase
A. Lewis-Ballester, D. Batabyal, Tsuyoshi Egawa, Chang-Yuan Lu +5 more
2009Proceedings of the National Academy of Sciences of the United States of America125 citations Open access
Semantic Scholar
Heme protein oxygen affinity regulation exerted by proximal effects.
L. Capece, M. Marti, A. Crespo, F. Doctorovich +1 more
2006Journal of the American Chemical Society84 citations
Semantic Scholar
Dioxygen affinity in heme proteins investigated by computer simulation.
M. Marti, A. Crespo, L. Capece, L. Boechi +3 more
2006Journal of Inorganic Biochemistry83 citations
Semantic Scholar
The Complete Reaction Mechanism of Indoleamine 2,3-Dioxygenase as Revealed by QM/MM Simulations
L. Capece, A. Lewis-Ballester, Syun-Ru Yeh, D. Estrin +1 more
2012Journal of Physical Chemistry B77 citations Open access
Semantic Scholar
CG2AA: backmapping protein coarse-grained structures
Leandro E. Lombardi, M. Marti, L. Capece
2016Bioinform.76 citations Open access
Semantic Scholar
Coarse-Grained/Molecular Mechanics of the TAS2R38 Bitter Taste Receptor: Experimentally-Validated Detailed Structural Prediction of Agonist Binding
A. Marchiori, L. Capece, A. Giorgetti, P. Gasparini +3 more
2013PLoS ONE74 citations Open access
Semantic Scholar
Modeling heme proteins using atomistic simulations.
D. Bikiel, L. Boechi, L. Capece, A. Crespo +8 more
2006Physical Chemistry, Chemical Physics - PCCP68 citations
Semantic Scholar
Best Practices on QM/MM Simulations of Biological Systems
C. M. Clemente, L. Capece, M. Marti
2023Journal of Chemical Information and Modeling65 citations
Semantic Scholar
Nitric oxide interaction with cytochrome c' and its relevance to guanylate cyclase. Why does the iron histidine bond break?
M. Marti, L. Capece, A. Crespo, F. Doctorovich +1 more
2005Journal of the American Chemical Society63 citations
Semantic Scholar
Filling the Gaps to Solve the Extensin Puzzle.
Eliana Marzol, C. Borassi, M. Bringas, A. Sede +3 more
2018Molecular Plant61 citations Open access
Semantic Scholar
The first step of the dioxygenation reaction carried out by tryptophan dioxygenase and indoleamine 2,3-dioxygenase as revealed by quantum mechanical/molecular mechanical studies
L. Capece, A. Lewis-Ballester, D. Batabyal, N. D. Di Russo +3 more
2010JBIC Journal of Biological Inorganic Chemistry56 citations Open access
Semantic Scholar
Dynamical characterization of the heme NO oxygen binding (HNOX) domain. Insight into soluble guanylate cyclase allosteric transition.
L. Capece, D. Estrin, M. Marti
2008Biochemistry48 citations Open access
Semantic Scholar
Hybrid Molecular Mechanics/Coarse-Grained Simulations for Structural Prediction of G-Protein Coupled Receptor/Ligand Complexes
M. Leguèbe, C. Nguyen, L. Capece, H. Zung +2 more
2012PLoS ONE47 citations Open access
Semantic Scholar
Molecular basis for the substrate stereoselectivity in Tryptophan Dioxygenase
L. Capece, A. Lewis-Ballester, M. Marti, D. Estrin +1 more
2011Biochemistry46 citations Open access
Semantic Scholar
High pressure reveals structural determinants for globin hexacoordination: Neuroglobin and myoglobin cases
L. Capece, M. Marti, A. Bidon-Chanal, A. Nadra +2 more
2009Proteins: Structure, Function, and Bioinformatics46 citations Open access
Semantic Scholar
Small ligand-globin interactions: reviewing lessons derived from computer simulation.
L. Capece, L. Boechi, Laura L. Perissinotti, Pau Arroyo-Mañez +4 more
2013Biochimica et Biophysica Acta44 citations Open access
Semantic Scholar
Oxidizing substrate specificity of Mycobacterium tuberculosis alkyl hydroperoxide reductase E: kinetics and mechanisms of oxidation and overoxidation.
Aníbal M. Reyes, Martín Hugo, A. Trostchansky, L. Capece +2 more
2011Free Radical Biology & Medicine43 citations Open access
Semantic Scholar
Tertiary and quaternary structural basis of oxygen affinity in human hemoglobin as revealed by multiscale simulations
M. Bringas, A. A. Petruk, D. Estrin, L. Capece +1 more
2017Scientific Reports39 citations Open access
Semantic Scholar
Substrate Stereo-specificity in Tryptophan dioxygenase and Indoleamine 2,3- dioxygenase
L. Capece, Mehrnoosh Arrar, A. Roitberg, Syun-Ru Yeh +2 more
2010Proteins: Structure, Function, and Bioinformatics39 citations Open access
Semantic Scholar
Protein dynamics and ligand migration interplay as studied by computer simulation.
Pau Arroyo-Mañez, D. Bikiel, L. Boechi, L. Capece +6 more
2011Biochimica et Biophysica Acta38 citations
Semantic Scholar
Class III Peroxidases PRX01, PRX44, and PRX73 Control Root Hair Growth in Arabidopsis thaliana
Eliana Marzol, C. Borassi, Mariana Carignani Sardoy, Philippe Ranocha +19 more
2022International Journal of Molecular Sciences35 citations Open access
Semantic Scholar
Oxygen affinity controlled by dynamical distal conformations: The soybean leghemoglobin and the Paramecium caudatum hemoglobin cases
M. Marti, L. Capece, Damián E. Bikiel, Bruno N. Falcone +1 more
2007Proteins: Structure, Function, and Bioinformatics30 citations
Semantic Scholar
MD simulations identify time scale of conformational changes responsible for conformational selection in molecular recognition of HIV-1 TAR RNA
F. Musiani, G. Rossetti, L. Capece, T. M. Gerger +3 more
2014Journal of the American Chemical Society29 citations Open access
Semantic Scholar
Structural Study of a Flexible Active Site Loop in Human Indoleamine 2,3-Dioxygenase and Its Functional Implications
Lucía Álvarez, A. Lewis-Ballester, A. Roitberg, D. Estrin +3 more
2016Biochemistry26 citations Open access
Semantic Scholar
Engineered chimeras reveal the structural basis of hexacoordination in globins: a case study of neuroglobin and myoglobin.
Ignacio Boron, L. Capece, Francesca Pennacchietti, Diana E. Wetzler +8 more
2015Biochimica et Biophysica Acta25 citations Open access
Semantic Scholar
Nitric oxide reactivity with globins as investigated through computer simulation.
M. Marti, L. Capece, A. Bidon-Chanal, A. Crespo +3 more
2008Methods in Enzymology25 citations Open access
Semantic Scholar
Ligand Migration in the Apolar Tunnel of Cerebratulus lacteus Mini-Hemoglobin*
A. Pesce, M. Nardini, S. Dewilde, L. Capece +9 more
2010Journal of Biological Chemistry24 citations Open access
Semantic Scholar
The Structure of the Human ACP-ISD11 Heterodimer.
Maria Georgina Herrera, M. Noguera, K. E. Sewell, William Armando Agudelo Suárez +3 more
2019Biochemistry21 citations Open access
Semantic Scholar
Thermal Stability of Globins: Implications of Flexibility and Heme Coordination Studied by Molecular Dynamics Simulations
Laia Julio ́ Plana, A. Nadra, Darío A. Estrin, F. Luque +1 more
2018Journal of Chemical Information and Modeling21 citations Open access
Semantic Scholar
Relationship between activity and stability: Design and characterization of stable variants of human frataxin.
I. Castro, M. Bringas, Davide Doni, M. Noguera +5 more
2020Archives of Biochemistry and Biophysics12 citations Open access
Semantic Scholar
Quaternary structure effects on the hexacoordination equilibrium in rice hemoglobin rHb1: Insights from molecular dynamics simulations
Uriel N. Morzan, L. Capece, M. Marti, D. Estrin
2013Proteins: Structure, Function, and Bioinformatics12 citations Open access
Semantic Scholar
Understanding the molecular basis of the high oxygen affinity variant human hemoglobin Coimbra.
S. E. Jorge, M. Bringas, A. A. Petruk, M. Arrar +6 more
2018Archives of Biochemistry and Biophysics11 citations Open access
Semantic Scholar
Computational evaluation of relevant species in inorganic sulfur biochemistry
Juan Cruz Palermo, J. A. Córdova, J. Semelak, L. Capece +2 more
2022Electronic Structure9 citations
Semantic Scholar
Coarse-Grained Simulations of Heme Proteins: Validation and Study of Large Conformational Transitions.
C. Ramírez, A. A. Petruk, M. Bringas, D. Estrin +3 more
2016Journal of Chemical Theory and Computation9 citations Open access
Semantic Scholar
Direct Cysteine Desulfurase Activity Determination by NMR and the Study of the Functional Role of Key Structural Elements of Human NFS1.
K. E. Sewell, Gabriel F. Gola, M. F. Pignataro, Maria Georgina Herrera +6 more
2023ACS Chemical Biology7 citations
Semantic Scholar
Control of distal lysine coordination in a monomeric hemoglobin: A role for heme peripheral interactions.
Jaime E. Martinez Grundman, Laia Julió Plana, J. Schlessman, L. Capece +2 more
2021Journal of Inorganic Biochemistry7 citations Open access
Semantic Scholar
Class III peroxidases PRX01, PRX44, and PRX73 potentially target extensins during root hair growth in Arabidopsis thaliana
Eliana Marzol, C. Borassi, Philippe Ranocha, A. Aptekman +18 more
2020bioRxiv6 citations Open access
Semantic Scholar
Mechanistic aspects of the binding of acid–base ligands to ferric heme proteins
A. Messias, Melisa Carllinni Colombo, Juan Cruz Palermo, J. A. Córdova +5 more
2025Biophysical Reviews5 citations
Semantic Scholar
Mechanism of Peroxynitrite Interaction with Ferric M. tuberculosis Nitrobindin: A Computational Study.
A. Messias, L. Capece, G. De Simone, M. Coletta +2 more
2024Inorganic Chemistry5 citations Open access
Semantic Scholar
Binding mechanism of disulfide species to ferric hemeproteins: The case of metmyoglobin.
J. A. Córdova, Juan Cruz Palermo, D. Estrin, S. Bari +1 more
2023Journal of Inorganic Biochemistry5 citations
Semantic Scholar
Distal lysine (de)coordination in the algal hemoglobin THB1: A combined computer simulation and experimental study.
Laia Julió Plana, Jaime E. Martinez Grundman, D. Estrin, J. Lecomte +1 more
2021Journal of Inorganic Biochemistry5 citations Open access
Semantic Scholar
Conformational stability, dynamics and function of human frataxin: Tryptophan side chain interplay.
L. Espeche, K. E. Sewell, I. Castro, L. Capece +3 more
2021Archives of Biochemistry and Biophysics5 citations
Semantic Scholar
Structural Plasticity in Globins: Role of Protein Dynamics in Defining Ligand Migration Pathways.
Carolina Estarellas, L. Capece, Constantí Seira, Axel Bidon-Chanal +2 more
2016Advances in Protein Chemistry and Structural Biology5 citations
Semantic Scholar
Coordination of inorganic disulfide species to ferric N-acetyl microperoxidase 11.
J. A. Córdova, Juan Cruz Palermo, S. Bari, L. Capece
2025Biochemical and Biophysical Research Communications - BBRC4 citations
Semantic Scholar
Heme-Thiolate Perturbation in Cystathionine β-Synthase by Mercury Compounds
Dayana Benchoam, Ernesto Cuevasanta, Laia Julió Plana, L. Capece +2 more
2021ACS Omega4 citations Open access
Semantic Scholar
Ligand Binding Rate Constants in Heme Proteins Using Markov State Models and Molecular Dynamics Simulations.
M. Bringas, Leandro E. Lombardi, F. Luque, D. Estrin +1 more
2019ChemPhysChem4 citations Open access
Semantic Scholar
Computational Chemistry in the Global South: A Latin American Perspective
Sergio Pantano, L. Capece, Laura Gagliardi, K. Merz +2 more
2025Journal of Chemical Information and Modeling2 citations
Semantic Scholar
Computational Chemistry in the Global South: A Latin American Perspective.
Sergio Pantano, L. Capece, Laura Gagliardi, K. Merz +2 more
2025Journal of Chemical Theory and Computation2 citations
Semantic Scholar
Myoglobin-Membrane Association Facilitates Oxygen Release via Active-Site Tuning.
S. Di Lella, Ulises A. Zitare, L. Capece, Andresa Messias +4 more
2026Journal of the American Chemical Society1 citations
Semantic Scholar
Membrane-mimicking surfaces modulate the heme pocket structure and oxygen affinity in myoglobin: A surface-enhanced resonance Raman study.
Ulises A. Zitare, Andresa Messias, S. Di Lella, Magalí F. Scocozza +3 more
2026Colloids and Surfaces B: Biointerfaces1 citations
Semantic Scholar

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