Defelipe LA - Search Results

1

Thiol redox biochemistry: insights from computer simulations.

Zeida A, Guardia CM, Lichtig P, Perissinotti LL, Defelipe LA, Turjanski A, Radi R, Trujillo M, Estrin DA. Zeida A, et al. Among authors: defelipe la. Biophys Rev. 2014 Mar;6(1):27-46. doi: 10.1007/s12551-013-0127-x. Epub 2014 Jan 9. Biophys Rev. 2014. PMID: 28509962 Free PMC article. Review.

2

Protein topology determines cysteine oxidation fate: the case of sulfenyl amide formation among protein families.

Defelipe LA, Lanzarotti E, Gauto D, Marti MA, Turjanski AG. Defelipe LA, et al. PLoS Comput Biol. 2015 Mar 5;11(3):e1004051. doi: 10.1371/journal.pcbi.1004051. eCollection 2015 Mar. PLoS Comput Biol. 2015. PMID: 25741692 Free PMC article.

3

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

Defelipe LA, Osman F, Marti MA, Turjanski AG. Defelipe LA, et al. Biochem Biophys Res Commun. 2018 Mar 29;498(2):288-295. doi: 10.1016/j.bbrc.2017.08.119. Epub 2017 Aug 30. Biochem Biophys Res Commun. 2018. PMID: 28859976

4

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

Petruk AA, Defelipe LA, Rodríguez Limardo RG, Bucci H, Marti MA, Turjanski AG. Petruk AA, et al. Among authors: defelipe la. J Chem Theory Comput. 2013 Jan 8;9(1):658-69. doi: 10.1021/ct300519v. Epub 2012 Nov 20. J Chem Theory Comput. 2013. PMID: 26589062

5

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

Marsico F, Burastero O, Defelipe LA, Lopez ED, Arrar M, Turjanski AG, Marti MA. Marsico F, et al. Among authors: defelipe la. Biochem Biophys Res Commun. 2018 Mar 29;498(2):305-312. doi: 10.1016/j.bbrc.2017.09.039. Epub 2017 Sep 11. Biochem Biophys Res Commun. 2018. PMID: 28911864

6

Kinase Activation by Small Conformational Changes.

Lopez ED, Burastero O, Arcon JP, Defelipe LA, Ahn NG, Marti MA, Turjanski AG. Lopez ED, et al. Among authors: defelipe la. J Chem Inf Model. 2020 Feb 24;60(2):821-832. doi: 10.1021/acs.jcim.9b00782. Epub 2019 Nov 27. J Chem Inf Model. 2020. PMID: 31714778 Free PMC article.

7

Conformational and Reaction Dynamic Coupling in Histidine Kinases: Insights from Hybrid QM/MM Simulations.

Olivieri FA, Burastero O, Drusin SI, Defelipe LA, Wetzler DE, Turjanski A, Marti M. Olivieri FA, et al. Among authors: defelipe la. J Chem Inf Model. 2020 Feb 24;60(2):833-842. doi: 10.1021/acs.jcim.9b00806. Epub 2020 Feb 5. J Chem Inf Model. 2020. PMID: 31923359

8

Aromatic clusters in protein-protein and protein-drug complexes.

Lanzarotti E, Defelipe LA, Marti MA, Turjanski AG. Lanzarotti E, et al. Among authors: defelipe la. J Cheminform. 2020 May 8;12(1):30. doi: 10.1186/s13321-020-00437-4. J Cheminform. 2020. PMID: 33431014 Free PMC article.

9

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

Dumas VG, Defelipe LA, Petruk AA, Turjanski AG, Marti MA. Dumas VG, et al. Among authors: defelipe la. Proteins. 2014 Jun;82(6):1004-21. doi: 10.1002/prot.24474. Epub 2013 Dec 6. Proteins. 2014. PMID: 24356896

10

Solvents to Fragments to Drugs: MD Applications in Drug Design.

Defelipe LA, Arcon JP, Modenutti CP, Marti MA, Turjanski AG, Barril X. Defelipe LA, et al. Molecules. 2018 Dec 11;23(12):3269. doi: 10.3390/molecules23123269. Molecules. 2018. PMID: 30544890 Free PMC article. Review.

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