Boechi L - Search Results

1

Lessons learned about steered molecular dynamics simulations and free energy calculations.

Boubeta FM, Contestín García RM, Lorenzo EN, Boechi L, Estrin D, Sued M, Arrar M. Boubeta FM, et al. Among authors: boechi l. Chem Biol Drug Des. 2019 Jun;93(6):1129-1138. doi: 10.1111/cbdd.13485. Epub 2019 Feb 22. Chem Biol Drug Des. 2019. PMID: 30793836

2

Access and Binding of H2S to Hemeproteins: The Case of HbI of Lucina pectinata.

Boubeta FM, Bari SE, Estrin DA, Boechi L. Boubeta FM, et al. Among authors: boechi l. J Phys Chem B. 2016 Sep 15;120(36):9642-53. doi: 10.1021/acs.jpcb.6b06686. Epub 2016 Sep 2. J Phys Chem B. 2016. PMID: 27479449

3

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

Boubeta FM, Boechi L, Estrin D, Patrizi B, Di Donato M, Iagatti A, Giordano D, Verde C, Bruno S, Abbruzzetti S, Viappiani C. Boubeta FM, et al. Among authors: boechi l. J Phys Chem B. 2018 Dec 13;122(49):11649-11661. doi: 10.1021/acs.jpcb.8b07682. Epub 2018 Oct 3. J Phys Chem B. 2018. PMID: 30230844

4

On the accurate estimation of free energies using the jarzynski equality.

Arrar M, Boubeta FM, Szretter ME, Sued M, Boechi L, Rodriguez D. Arrar M, et al. Among authors: boechi l. J Comput Chem. 2019 Feb 5;40(4):688-696. doi: 10.1002/jcc.25754. Epub 2018 Dec 18. J Comput Chem. 2019. PMID: 30565267

5

Reactivity of inorganic sulfide species toward a heme protein model.

Bieza SA, Boubeta F, Feis A, Smulevich G, Estrin DA, Boechi L, Bari SE. Bieza SA, et al. Among authors: boechi l. Inorg Chem. 2015 Jan 20;54(2):527-33. doi: 10.1021/ic502294z. Epub 2014 Dec 24. Inorg Chem. 2015. PMID: 25537304

6

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

Boechi L, Mañez PA, Luque FJ, Marti MA, Estrin DA. Boechi L, et al. Proteins. 2010 Mar;78(4):962-70. doi: 10.1002/prot.22620. Proteins. 2010. PMID: 19899166

7

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

Arroyo-Mañez P, Bikiel DE, Boechi L, Capece L, Di Lella S, Estrin DA, Martí MA, Moreno DM, Nadra AD, Petruk AA. Arroyo-Mañez P, et al. Among authors: boechi l. Biochim Biophys Acta. 2011 Aug;1814(8):1054-64. doi: 10.1016/j.bbapap.2010.08.005. Epub 2010 Aug 23. Biochim Biophys Acta. 2011. PMID: 20797453 Review.

8

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

Moreno DM, Martí MA, De Biase PM, Estrin DA, Demicheli V, Radi R, Boechi L. Moreno DM, et al. Among authors: boechi l. Arch Biochem Biophys. 2011 Mar 15;507(2):304-9. doi: 10.1016/j.abb.2010.12.011. Epub 2010 Dec 15. Arch Biochem Biophys. 2011. PMID: 21167124

9

Structure and dynamics of Antarctic fish neuroglobin assessed by computer simulations.

Boron I, Russo R, Boechi L, Cheng CH, di Prisco G, Estrin DA, Verde C, Nadra AD. Boron I, et al. Among authors: boechi l. IUBMB Life. 2011 Mar;63(3):206-13. doi: 10.1002/iub.444. IUBMB Life. 2011. PMID: 21445852 Free article.

10

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

Forti F, Boechi L, Estrin DA, Marti MA. Forti F, et al. Among authors: boechi l. J Comput Chem. 2011 Jul 30;32(10):2219-31. doi: 10.1002/jcc.21805. Epub 2011 May 3. J Comput Chem. 2011. PMID: 21541958

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