Zobrazeno 1 - 10
of 50
pro vyhledávání: '"Lucas A Defelipe"'
Publikováno v:
PLoS Computational Biology, Vol 11, Iss 3, p e1004051 (2015)
Cysteine residues have a rich chemistry and play a critical role in the catalytic activity of a plethora of enzymes. However, cysteines are susceptible to oxidation by Reactive Oxygen and Nitrogen Species, leading to a loss of their catalytic functio
Externí odkaz:
https://doaj.org/article/d5fad7eb11e548fc86402a7601d9290d
Publikováno v:
Journal of Cheminformatics, Vol 12, Iss 1, Pp 1-9 (2020)
Abstract Aromatic rings are important residues for biological interactions and appear to a large extent as part of protein–drug and protein–protein interactions. They are relevant for both protein stability and molecular recognition processes due
Externí odkaz:
https://doaj.org/article/fb2b15e24f224a9cbdeeb2673aace6f5
Autor:
Osvaldo Burastero, Marisol Cabrera, Elias D. Lopez, Lucas A. Defelipe, Juan Pablo Arcon, Rosario Durán, Marcelo A. Marti, Adrian G. Turjanski
Publikováno v:
Journal of Chemical Information and Modeling. 62:1723-1733
Autor:
Lucas A. Defelipe, Christian M. Günther, Maria Marta Garcia Alai, Osvaldo Burastero, Stephan Niebling, Angelica Struve
Publikováno v:
Acta Crystallographica. Section D, Structural Biology
eSPC is an online tool to analyze biophysical data from fluorescence, microscale thermophoresis and differential scanning fluorimetry experiments. The modules from the data-analysis platform contain classical thermodynamic models and clear user guide
Publikováno v:
Journal of chemical information and modeling. 62(15)
Protein-protein interactions (PPIs) are essential, and modulating their function through PPI-targeted drugs is an important research field. PPI sites are shallow protein surfaces readily accessible to the solvent, thus lacking a proper pocket to fit
Autor:
Osvaldo, Burastero, Lucas A, Defelipe, Gabriel, Gola, Nancy L, Tateosian, Elias D, Lopez, Camila Belen, Martinena, Juan Pablo, Arcon, Martín Dodes, Traian, Diana E, Wetzler, Isabel, Bento, Xavier, Barril, Javier, Ramirez, Marcelo A, Marti, Maria M, Garcia-Alai, Adrián G, Turjanski
Publikováno v:
Journal of medicinal chemistry. 65(14)
Computer-aided drug discovery methods play a major role in the development of therapeutically important small molecules, but their performance needs to be improved. Molecular dynamics simulations in mixed solvents are useful in understanding protein-
Autor:
Lucas A. Defelipe, Juan Pablo Arcon, Carlos P. Modenutti, Marcelo A. Marti, Adrián G. Turjanski, Xavier Barril
Publikováno v:
Molecules, Vol 23, Iss 12, p 3269 (2018)
Simulations of molecular dynamics (MD) are playing an increasingly important role in structure-based drug discovery (SBDD). Here we review the use of MD for proteins in aqueous solvation, organic/aqueous mixed solvents (MDmix) and with small ligands,
Externí odkaz:
https://doaj.org/article/14e5b95b103e43228886840c33e01d16
Autor:
Estefanía Urdániz, Mariano Martín, Florencia Payaslián, Lucas Alfredo Defelipe, Martín Dodes, Mariano Martinez, Pedro M. Alzari, Gabriela Cabrera, Marcelo Adrián Martí, Mariana Piuri
Publikováno v:
Biochimica et Biophysica Acta (BBA)-Proteins and Proteomics
Biochimica et Biophysica Acta (BBA)-Proteins and Proteomics, 2022, 1870 (2), pp.140745. ⟨10.1016/j.bbapap.2021.140745⟩
Biochimica et Biophysica Acta (BBA)-Proteins and Proteomics, 2022, 1870 (2), pp.140745. ⟨10.1016/j.bbapap.2021.140745⟩
International audience; Bacteriophage endolysins are crucial for progeny release at the end of the lytic cycle. Mycobacteriophage's genomes carry a lysin A essential gene, whose product cleaves the peptidoglycan (PG) layer and a lysin B, coding for a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::84b63cccdf241274b3ced70ef8c65dec
https://hal-pasteur.archives-ouvertes.fr/pasteur-03651285
https://hal-pasteur.archives-ouvertes.fr/pasteur-03651285
Autor:
Osvaldo Burastero, Lucas A. Defelipe, Gabriel Gola, Nancy L. Tateosian, Elias D. Lopez, Camila Belen Martinena, Juan Pablo Arcon, Martín Dodes Traian, Diana E. Wetzler, Isabel Bento, Xavier Barril, Javier Ramirez, Marcelo A. Marti, Maria M. Garcia-Alai, Adrián G. Turjanski
Publikováno v:
Journal of medicinal chemistry 65(14), 9691-9705 (2022). doi:10.1021/acs.jmedchem.1c02012
Journal of medicinal chemistry 65(14), 9691 - 9705 (2022). doi:10.1021/acs.jmedchem.1c02012
Computer-aided drug discovery methods play a major role in the development of therapeutically important small molecules, but their performance needs to b
Computer-aided drug discovery methods play a major role in the development of therapeutically important small molecules, but their performance needs to b
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3ecd589b095dab473aa47ee27fbe1543
Autor:
Lucas A. Defelipe, Juan Pablo Arcon, Marcelo A. Martí, Natalie G. Ahn, Elias Daniel Lopez, Osvaldo Burastero, Adrian Turjanski
Publikováno v:
J Chem Inf Model
CONICET Digital (CONICET)
Consejo Nacional de Investigaciones Científicas y Técnicas
instacron:CONICET
CONICET Digital (CONICET)
Consejo Nacional de Investigaciones Científicas y Técnicas
instacron:CONICET
Protein kinases (PKs) are allosteric enzymes that play an essential role in signal transduction by regulating a variety of key cellular processes. Most PKs suffer conformational rearrangements upon phosphorylation that strongly enhance the catalytic