Yerba mate (Ilex paraguariensis) genome provides new insights into convergent evolution of caffeine biosynthesis.

Vignale FA, Garcia AH, Modenutti CP, Sosa EJ, Defelipe LA, Oliveira RR, Nunes GL, Acevedo RM, Burguener GF, Rossi M, Zapata PD, Marti DA, Oliveira G, Smith MN, Dubs NM, Nair S, Barkman TJ, Turjanski AG

bioRxiv, 2023

doi:10.1101/2023.09.08.556846.

Solvent sites improve docking performance of protein-protein complexes and protein-protein interface-targeted drugs.

Mayol GF, Defelipe LA, Arcon JP, Turjanski AG, Marti MA

Journal of chemical information and modeling, 2022

doi:10.1021/acs.jcim.2c00264.

Cosolvent sites-based discovery of Mycobacterium tuberculosis protein kinase G inhibitors.

Burastero O, Defelipe LA, Gola G, Tateosian NL, Lopez ED, Martinena CB, Arcon JP, Traian MD, Wetzler DE, Bento I, Barril X, Ramirez J, Marti MA, Garcia-Alai MM, Turjanski AG

Journal of medicinal chemistry, 2022

doi:10.1021/acs.jmedchem.1c02012.

Specificity and reactivity of Mycobacterium tuberculosis serine/threonine kinases PknG and PknB.

Burastero O, Cabrera M, Lopez ED, Defelipe LA, Arcon JP, Duran R, Marti MA, Turjanski AG

Journal of chemical information and modeling, 2022

doi:10.1021/acs.jcim.1c01358.

Gp29 LysA of mycobacteriophage TM4 can hydrolyze peptidoglycan through an N-acetyl-muramoyl-L-alanine amidase activity.

Urdániz E, Martín M, Payaslián F, Defelipe LA, Dodes M, Martinez M, Alzari PM, Cabrera G, Martí MA, Piuri M

Biochimica et biophysica acta. Proteins and proteomics, 2021

doi:10.1016/j.bbapap.2021.140745.

Extracellular acidosis enhances Zika virus infection both in human cells and ex-vivo tissue cultures from female reproductive tract.

Varese A, Dantas E, Paletta A, Fitzgerald W, Garcia FD, Cabrerizo G, Diaz FE, Defelipe LA, Pallares H, Traian MD, Gamarnik A, Geffner J, Lenicov FR, Margolis L, Ceballos A

Emerging microbes & infections, 2021

doi:10.1080/22221751.2021.1932606.

Structural basis for the Pr-Pfr long-range signaling mechanism of a full-length bacterial phytochrome at the atomic level.

Otero LH, Foscaldi S, Antelo GT, Rosano GL, Sirigu S, Klinke S, Defelipe LA, Sánchez-Lamas M, Battocchio G, Conforte V, Vojnov AA, Chavas LMG, Goldbaum FA, Mroginski MA, Rinaldi J, Bonomi HR

Science advances, 2021

doi:10.1126/sciadv.abh1097.

eSPC: an online data-analysis platform for molecular biophysics.

Burastero O, Niebling S, Defelipe LA, Günther C, Struve A, Garcia Alai MM

Acta crystallographica. Section D, Structural biology, 2021

doi:10.1107/S2059798321008998.

Deamidation drives molecular aging of the SARS-CoV-2 spike protein receptor-binding motif.

Lorenzo R, Defelipe LA, Aliperti L, Niebling S, Custódio TF, Löw C, Schwarz JJ, Remans K, Craig PO, Otero LH, Klinke S, García-Alai M, Sánchez IE, Alonso LG

The Journal of biological chemistry, 2021

doi:10.1016/j.jbc.2021.101175.

FoldAffinity: binding affinities from nDSF experiments.

Niebling S, Burastero O, Bürgi J, Günther C, Defelipe LA, Sander S, Gattkowski E, Anjanappa R, Wilmanns M, Springer S, Tidow H, García-Alai M

Scientific reports, 2021

doi:10.1038/s41598-021-88985-z.

Six novel variants in the PKLR gene associated with pyruvate kinase deficiency in Argentinian patients.

Milanesio B, Pepe C, Defelipe LA, Eberle SE, Gomez VA, Chaves A, Albero A, Aguirre F, Fernandez D, Aizpurua L, Dieuzeide MP, Turjanski A, Bianchi P, Fermo E, Feliu-Torres A

Clinical biochemistry, 2021

doi:10.1016/j.clinbiochem.2021.02.003.

Development of an improved guanidine-based Rac1 inhibitor with in vivo activity against non-small cell lung cancer.

Ciarlantini MS, Barquero A, Bayo J, Wetzler D, Traian MMD, Bucci HA, Fiore EJ, Donadio LG, Defelipe L, Turjanski A, Ramirez JA, Mazzolini G, Comin MJ

CHEMMEDCHEM, 2021

doi:10.1002/cmdc.202000763.

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

Lanzarotti E, Defelipe LA, Marti MA, Turjanski AG

JOURNAL OF CHEMINFORMATICS, 2020

doi:10.1186/s13321-020-00437-4.

Kinase activation by small conformational changes.

Lopez ED, Burastero O, Arcon JP, Defelipe LA, Ahn NG, Marti MA, Turjanski AG

JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2020

doi:10.1021/acs.jcim.9b00782.

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

JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2020

doi:10.1021/acs.jcim.9b00806.

New one-pot synthesis of anti-tuberculosis compounds inspired on isoniazid.

Ghiano D, Recio-Balsells A, Bortolotti A, Defelipe L, Turjanski A, Morbidoni H, Labadie G

European Journal of Medicinal Chemistry, 2020

doi:10.1016/j.ejmech.2020.112699.

AutoDock Bias: improving binding mode prediction and virtual screening using known protein-ligand interactions.

Arcon JP, Modenutti CP, Avendano D, Lopez ED, Defelipe LA, Ambrosio FA, Turjanski AG, Forli S, Marti MA

BIOINFORMATICS, 2019

doi:10.1093/bioinformatics/btz152.

Folding and dynamics are strongly pH-dependent in a psychrophile frataxin.

Gonzalez-Lebrero RM, Defelipe L, Modenutti C, Roitberg AE, Batastini NA, Noguera ME, Santos J, Roman EA

JOURNAL OF PHYSICAL CHEMISTRY B, 2019

doi:10.1021/acs.jpcb.9b05960.

Cosolvent-based protein pharmacophore for ligand enrichment in virtual screening.

Arcon JP, Defelipe LA, Lopez ED, Burastero O, Modenutti CP, Barril X, Marti MA, Turjanski AG

JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2019

doi:10.1021/acs.jcim.9b00371.

Reverse engineering of an aspirin-responsive transcriptional regulator in Escherichia coli.

Monteiro LMO, Arruda LM, Sanches-Medeiros A, Martins-Santana L, Alves LD, Defelipe L, Turjanski AG, Guazzaroni ME, de Lorenzo V, Silva-Rocha R

ACS SYNTHETIC BIOLOGY, 2019

doi:10.1021/acssynbio.9b00191.

AutoDock Bias: improving binding mode prediction and virtual screening using known protein–ligand interactions

Arcon JP, Modenutti CP, Avenda{ñ}}o D, Lopez ED, Defelipe LA, Ambrosio FA, Turjanski AG, Forli S, Marti MA

Bioinformatics, 2019

doi:10.1093/bioinformatics/btz152.

Molecular dynamics in mixed solvents reveals protein–jigand interactions, improves docking, and allows accurate binding free energy predictions.

Arcon JP, Defelipe LA, Modenutti CP, L{ó}}pez ED, Alvarez-Garcia D, Barril X, Turjanski AG, Mart{í}} MA

Journal of Chemical Information and Modeling, 2017

doi:10.1021/acs.jcim.6b00678.

Solvents to fragments to drugs: MD applications in drug design.

Defelipe LA, Arcon JP, Modenutti CP, Marti MA, Turjanski AG, Barril X

MOLECULES, 2018

doi:10.3390/molecules23123269.

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

Defelipe LA, Osman F, Marti MA, Turjanski AG

BIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS, 2018

doi:10.1016/j.bbrc.2017.08.119.

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

BIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS, 2018

doi:10.1016/j.bbrc.2017.09.039.

Target-Pathogen: a structural bioinformatic approach to prioritize drug targets in pathogens.

Sosa EJ, Burguener G, Lanzarotti E, Defelipe L, Radusky L, Pardo AM, Marti M, Turjanski AG, Do Porto DF

NUCLEIC ACIDS RESEARCH, 2018

doi:10.1093/nar/gkx1015.

Molecular dynamics in mixed solvents reveals protein-ligand interactions, improves docking, and allows accurate binding free energy predictions.

Arcon JP, Defelipe LA, Modenutti CP, Lopez ED, Alvarez-Garcia D, Barril X, Turjanski AG, Marti MA

JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2017

doi:10.1021/acs.jcim.6b00678.

The role of the C-terminal region on the oligomeric state and enzymatic activity of Trypanosoma cruzi hypoxanthine phosphoribosyl transferase.

Valsecchi WM, Cousido-Siah A, Defelipe LA, Mitschler A, Podjarny A, Santos J, Delfino JM

BIOCHIMICA ET BIOPHYSICA ACTA-PROTEINS AND PROTEOMICS, 2016

doi:10.1016/j.bbapap.2016.03.005.

A whole genome bioinformatic approach to determine potential latent phase specific targets in Mycobacterium tuberculosis.

Defelipe LA, Do Porto DF, Ramos PIP, Nicolas MF, Sosa E, Radusky L, Lanzarotti E, Turjanski AG, Marti MA

TUBERCULOSIS, 2016

doi:10.1016/j.tube.2015.11.009.

Two novel DNA variants associated with glucose-6-phosphate dehydrogenase deficiency found in Argentine pediatric patients.

Chaves A, Eberle S, Defelipe L, Pepe C, Milanesio B, Aguirre F, Fernandez D, Turjanski A, Feliú-Torres A

Clinical Biochemistry, 2016

doi:10.1016/j.clinbiochem.2016.01.018.

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

PLOS COMPUTATIONAL BIOLOGY, 2015

doi:10.1371/journal.pcbi.1004051.

A novel missense mutation in the HSD3B2 gene, underlying nonsalt-wasting congenital adrenal hyperplasia. New insight into the structure-function relationships of 3 beta-hydroxysteroid dehidrogenase Type II.

Baquedano MS, Ciaccio M, Marino R, Garrido NP, Ramirez P, Maceiras M, Turjanski A, Defelipe LA, Rivarola MA, Belgorosky A

JOURNAL OF CLINICAL ENDOCRINOLOGY & METABOLISM, 2015

doi:10.1210/jc.2014-2676.

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

PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS, 2014

doi:10.1002/prot.24474.

TuberQ: a Mycobacterium tuberculosis protein druggability database.

Radusky L, Defelipe LA, Lanzarotti E, Luque J, Barril X, Marti MA, Turjanski AG

DATABASE-THE JOURNAL OF BIOLOGICAL DATABASES AND CURATION, 2014

doi:10.1093/database/bau035.

Molecular dynamics simulations provide atomistic insight into hydrogen exchange mass spectrometry experiments.

Petruk AA, Defelipe LA, Limardo RGR, Bucci H, Marti MA, Turjanski AG

JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2013

doi:10.1021/ct300519v.

Juvenile hormone synthesis: "esterify then epoxidize" or "epoxidize then esterify"? Insights from the structural characterization of juvenile hormone acid methyltransferase.

Defelipe LA, Dolghih E, Roitberg AE, Nouzova M, Mayoral JG, Noriega FG, Turjanski AG

INSECT BIOCHEMISTRY AND MOLECULAR BIOLOGY, 2011

doi:10.1016/j.ibmb.2010.12.008.