Somacal A, Barrera Y, Boechi L, Jonckheere M, Lefieux V, Picard D, Smucler E. Uncovering differential equations from data with hidden variables. Physical Review E.2022;105(5):209 (PDF)

Barrera A, Boechi L, Jonckheere M, Lefieux V, Picard D, Smucler E, Somacal A, Umfurer A. Clustering high dimensional meteorological scenarios: results and performance index. International Journal of Approximate Reasoning. 2021;139:1-11 (PDF)

Boubeta FM, Bieza SA, Bringas M, Palermo JC, Boechi L, Estrin DA, Bari SE. Hemeproteins as Targets for Sulfide Species. Antioxid Redox Signal. 2020;32(4):247-257 (PDF)

Boubeta FM, Contestin Garcia RM, Lorenzo EN, Boechi L, Estrin D, Sued M, Arrar M. Lessons learned about steered molecular dynamics simulations and free energy calculations. Chem Biol Drug Des 2019;93(6):1129-1138 (PDF)

Arrar M, Boubeta FM, Szretter ME, Sued M, Boechi L, Rodriguez D. On the accurate estimation of free energies using the jarzynski equality. Journal of Computational Chemistry. 2019;40(4):688-696 (PDF)

Boubeta FM, Boechi L, Estrin D, Patrizi B, Di Donato M, Iagatti A, Giordano D, Verde C, Bruno S, Abbruzzetti S, Viappiani C. Cold-Adaptation Signatures in the Ligand Rebinding Kinetics to the Truncated Hemoglobin of the Antarctic Bacterium Pseudoalteromonas haloplanktis TAC125. J Phys Chem B. 2018;122(49):11649-11661 (PDF)

Boubeta FM, Bieza SA, Bringas M, Estrin DA, Boechi L, Bari SE. Mechanism of Sulfide Binding by Ferric Hemeproteins. Inorg. Chem. 2018;57(13):7591-7600 (PDF)

Boubeta FM, Bari S, Estrin DA and Boechi L. Access and binding of H2S to hemeproteins: the case of HbI of Lucina pectinata. J. Phys. Chem. B 2016;120(36):9642-53 (PDF)

Bustamante JP, Szretter ME, Sued M, Marti MA, Estrin DA and Boechi L. A quantitative model for oxygen uptake and release in a family of hemeproteins. Bioinformatics. 2016;32(12):1805-13 (PDF)

Bustamante JP, Radusky L, Boechi L, Estrin DA, Ten Have A, Mart MA. Evolutionary and Functional Relationships in the Truncated Hemoglobin Family PLoS Comput Biol. 2016;12(1):4701 (PDF)

Boron I, Bustamante JP, Davidge KS, Singh S, Bowman LA, Tinajero-Trejo M, Carballal S, Radi R, Poole RK, Dikshit K, Estrin DA, Marti MA and Boechi L. Ligand uptake in Mycobacterium tuberculosis truncated hemoglobins is controlled by both internal tunnels and active site water molecules F1000research. 2015;23(4):22-37 (PDF)

Bieza SA, Boubeta F, Feis A, Smulevich G, Estrin DA, Boechi L, Bari SE. Reactivity of inorganic sulfide species toward a heme protein model Inorg Chem. 2015;54(2):527-533 (PDF)

Howes BD, Boechi L, Boffi A, Estrin DE, Smulevich G. Bridging Theory and Experiment to Address Structural Properties of Truncated Haemoglobins: Insights from Thermobifida fusca HbO Adv Microb Physiol. 2015;67:85-126 (PDF)

Giordano D, Pesce A, Boechi L, Bustamante JP, Caldelli E, Howes BD, Riccio A, di Prisco G, Nardini M, Estrin D, Smulevich G, Bolognesi M, Verde C. Structural flexibility of the heme cavity in the cold-adapted truncated hemoglobin from the Antarctic marine bacterium Pseudoalteromonas haloplanktis TAC125 FEBS J. 2015;282(15):2948-65 (PDF)

Pesce A, Bustamante JP, Bidon-Chanal A, Boechi L, Estrin DA, Luque FJ, Sebilo A, Guertin M, Bolognesi M, Ascenzi P, Nardini M. The N-terminal pre-A region of Mycobacterium tuberculosis 2/2HbN promotes NO-dioxygenase activity FEBS J. 2016;283(2):305-322 (PDF)

Bustamante JP, Bonamore A, Nadra AD, Sciamanna N, Boffi A, Estrin DA, Boechi L Molecular basis of thermal stability in truncated (2/2) hemoglobins BBA. 2014;1840(7):2282-2288 (PDF)

Boechi L, Pierce L, Komives E, McCammon JA. Trypsinogen activation as observed in accelerated molecular dynamics simulations Protein Sci. 2014;23(11):1550-1558 (PDF)

Tanner JJ, Boechi L, McCammon JA, Sobrado P. Insights into the dynamics of UDP-Galactopyranose mutase: towards a rational drug design. Arch. Biochem. Biophys. 2014;544:128-141 (PDF)

Bustamante JP, Abbruzzetti S, Marcelli A, Gauto D, Boechi L, Bonamore A, Boffi A, Bruno S, Feis A, Foggi P, Estrin DA, Viappiani C. Ligand uptake modulation by internal water molecules and hydrophobic cavities in hemoglobins J. Phys. Chem. B 2014;118(5):1234-1245 (PDF)

Boechi L, de Oliveira CA, Da Fonseca I, Kizjakina K, Sobrado P, Tanner JJ, McCammon JA. Substrate-dependent dynamics of UDP-galactopyranose mutase: Implications for drug design. Protein Sci. 2013;22(11):1490-1501 (PDF)

Boechi L, Arrar M, Mart MA, Olson JS, Roitberg AE, Estrin DA. Hydrophobic effect drives oxygen uptake in myoglobin via histidine E7. J. Biol. Chem. 2013;288(9):6754-6762 (PDF)

Capece L, Boechi L, Perissinotti LL, Arroyo-Maez P, Bikiel DE, Smulevich G, Marti MA, Estrin DA. Small ligand-globin interactions: Reviewing lessons derived from computer simulation. BBA 2013;1834(9):10394-10402 (PDF)

Ferreiro DN, Boechi L, Estrin DA, Mart MA. The key role of water in the dioxygenase function of Escherichia coli flavohemoglobin. J. Inorg. Biochem. 2013;119:75-84 (PDF)

Oliveira A, Singh S, Bidon-Chanal A, Forti F, Mart MA, Boechi L, Estrin DA, Dikshit KL, Luque FJ. Role of PheE15 gate in ligand entry and nitric oxide detoxification function of mycobacterium tuberculosis truncated hemoglobin N. PLoS One. 2012;7(11):49291 (PDF)

Nicoletti F, Droghetti E, Boechi L, Bonamore A, Sciamanna N, Estrin D, Feis A, Boffi A, Smulevich G. Fluoride as a probe for H-bonding interactions in the active site of heme proteins: the case of Thermobifida fusca hemoglobin. J. Am. Chem. Soc. 2011;133(51):8834-41 (PDF)

Forti F, Boechi L, Bikiel D, Martí MA, Nardini M, Bolognesi M, Viappiani C, Estrin DA, Luque FJ. Ligand Migration in Methanosarcina acetivorans Protoglobin: Effects of Ligand Binding and Dimeric Assembly. J. Phys Chem B 2011;115(46):13771-13780 (PDF)

Arroyo-Manez P, Lu C, Boechi L, Martí MA, Shepherd M, Wilson JL, Poole RK, Luque FJ, Yeh SR, and Estrin DA. Role of the Distal Hydrogen-Bonding Network in Ligand Binding in Campylobacter jejuni truncated hemoglobin III. Biochemistry 2011;50(19):3946-56 (PDF)

Forti F, Boechi L, Estrin DA, Martí MA. Combining Implicit ligand sampling (ILS) with Multiple Steered Molecular Dynamics (MSMD) to study ligand migration processes in heme proteins. J. Comput. Chem. 2011;32(10):2219-2231 (PDF)

Boechi L, Martí MA, Vergara A, Sica F, Mazzarella L, Estrin DA, Merlino A. Protonation of Histidine 55 affects the oxygen access to heme in the alpha chain of the hemoglobin from the Antarctic fish Trematomus bernacchii. IUBM Life 2011;63(3):175-82 (PDF)

Boron I, Russo R, Boechi L, Cheng C, Di Prisco G, Estrin DA , Verde C and Nadra AD. Structure and dynamics of Antarctic fish Neuroglobin assessed by computer simulations. IUBMLife 2011;63(3):206-13 (PDF)

Moreno DM, Martí MA, De Biase PM, Estrin DA, Demicheli V, Radi R, and Boechi L. Role of Tyr34 nitration in Human MnSOD reactivity Arch. Biochem Biophys. 2011; 507(2):304-9 (PDF)

Howes BD, Giordano D, Boechi L, Russo R, Mucciacciaro S, Ciaccio C, Sinibald F, Fittipaldi M, Martí MA, Estrin DA, di Prisco G, Coletta M, Verde V, and Smulevich G. The Peculiar Heme Pocket of the 2/2 Hemoglobin of Antarctic cold-adapted Pseudoalteromonas haloplanktis TAC125. J. Biol. Inorg. Chem. 2010;16(2):299-311 (PDF)

Droghetti E, Nicoletti FP, Bonamore A, Boechi L, Arroyo Maez P, Estrin DA, Boffi A, Smulevich G, and Feis A. Heme pocket structural properties of a bacterial truncated hemoglobin from Thermobifida fusca. Biochemistry. 2010;49(49):10394-402 (PDF)

Arroyo-Manez P, Bikiel D, Boechi L, Capece L, Di Lella S, Martí MA, Moreno DM, Nadra A, Petruk A and Estrin D. Proteins dynamics and ligand migration interplay as studied by computer simulation. Biochem. Biophys Acta. 2010;1814(8):1054-64. (PDF)

Bikiel D, Forti F, Boechi L, Nardini M, Luque FJ, Martí MA, Estrin, DA. Role of heme distortion on oxygen affinity in heme proteins: the Protoglobin case. J. Phys. Chem. B. 2010;114(25):8536-43 (PDF)

Nicoletti FP, Comandini A, Bonamore A, Boechi L, Boubeta FM, Feis A, Smulevich G, and Boffi A. Sulfide Binding properties of truncated hemoglobins. Biochemistry. 2010;49(10):2269-78 (PDF)

Boechi L, Arroyo Mañez P, Luque J, Martí MA and Estrin DA. Unraveling the molecular basis for ligand binding in truncated hemoglobins: the trHbO B. subtilis case. Proteins. 2010;78(4):962-70 (PDF)

Giordano D, Boechi L, Vergara A, Martí MA, Samuni U, Dantsker D, Grassi L, Estrin DA, Friedman JM, Mazzarella L, di Prisco G, Verde C. The hemoglobins of the sub-Antarctic fish Cottoperca gobio, a phyletically basal species-oxygen-binding equilibria, kinetics and molecular dynamics. FEBS J. 2009;276(8):2266-77 (PDF)

Boechi L, Martí MA, Milani M, Bolognesi M, Luque FJ, Estrin DA.Structural determinants of ligand migration in Mycobacterium tuberculosis truncated hemoglobin O. Proteins. 2008;73(2):372-9 (PDF)

Bikiel DE, Boechi L, Capece L, Crespo A, De Biase PM, Di Lella S, Gonzalez Lebrero MC, Martí MA, Nadra AD, Perissinotti LL, Scherlis DA, Estrin DA. Modeling heme proteins using atomistic simulations. Phys. Chem. Chem. Phys. 2006;8(48):5611-28 (PDF)

Martí MA, Crespo A, Capece L, Boechi L, Bikiel DE, Scherlis DA, Estrin DA. Dioxygen affinity in heme proteins investigated by computer simulation. J. Inorg. Biochem. 2006; 100(4):761-70 (PDF)