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Lucas  A Defelipe
Lucas A Defelipe
Posdoctoral Fellow, EMBL Hamburg
Email verificata su embl-hamburg.de
Titolo
Citata da
Citata da
Anno
Molecular dynamics in mixed solvents reveals protein–ligand interactions, improves docking, and allows accurate binding free energy predictions
JP Arcon, LA Defelipe, CP Modenutti, ED López, D Alvarez-Garcia, ...
Journal of chemical information and modeling 57 (4), 846-863, 2017
882017
Preclinical development of novel Rac1-GEF signaling inhibitors using a rational design approach in highly aggressive breast cancer cell lines
G A Cardama, M J Comin, L Hornos, N Gonzalez, L Defelipe, ...
Anti-Cancer Agents in Medicinal Chemistry (Formerly Current Medicinal …, 2014
852014
Target-Pathogen: a structural bioinformatic approach to prioritize drug targets in pathogens
EJ Sosa, G Burguener, E Lanzarotti, L Defelipe, L Radusky, AM Pardo, ...
Nucleic acids research 46 (D1), D413-D418, 2018
572018
Juvenile hormone synthesis:“esterify then epoxidize” or “epoxidize then esterify”? Insights from the structural characterization of juvenile hormone acid methyltransferase
LA Defelipe, E Dolghih, AE Roitberg, M Nouzova, JG Mayoral, ...
Insect biochemistry and molecular biology 41 (4), 228-235, 2011
522011
AutoDock Bias: improving binding mode prediction and virtual screening using known protein–ligand interactions
JP Arcon, CP Modenutti, D Avendaño, ED Lopez, LA Defelipe, ...
Bioinformatics 35 (19), 3836-3838, 2019
512019
Protein topology determines cysteine oxidation fate: the case of sulfenyl amide formation among protein families
LA Defelipe, E Lanzarotti, D Gauto, MA Marti, AG Turjanski
PLoS computational biology 11 (3), e1004051, 2015
482015
Aromatic clusters in protein–protein and protein–drug complexes
E Lanzarotti, LA Defelipe, MA Marti, AG Turjanski
Journal of cheminformatics 12 (1), 30, 2020
462020
TuberQ: a Mycobacterium tuberculosis protein druggability database
L Radusky, LA Defelipe, E Lanzarotti, J Luque, X Barril, MA Marti, ...
Database 2014, 2014
412014
QM/MM study of the C—C coupling reaction mechanism of CYP121, an essential Cytochrome p450 of Mycobacterium tuberculosis
VG Dumas, LA Defelipe, AA Petruk, AG Turjanski, MA Marti
Proteins: Structure, Function, and Bioinformatics 82 (6), 1004-1021, 2014
382014
Molecular dynamics simulations provide atomistic insight into hydrogen exchange mass spectrometry experiments
AA Petruk, LA Defelipe, RG Rodriguez Limardo, H Bucci, MA Marti, ...
Journal of chemical theory and computation 9 (1), 658-669, 2013
382013
Thiol redox biochemistry: insights from computer simulations
A Zeida, CM Guardia, P Lichtig, LL Perissinotti, LA Defelipe, A Turjanski, ...
Biophysical reviews 6, 27-46, 2014
342014
FoldAffinity: binding affinities from nDSF experiments
S Niebling, O Burastero, J Bürgi, C Günther, LA Defelipe, S Sander, ...
Scientific Reports 11 (1), 9572, 2021
312021
Solvents to fragments to drugs: MD applications in drug design
LA Defelipe, JP Arcon, CP Modenutti, MA Marti, AG Turjanski, X Barril
Molecules 23 (12), 3269, 2018
312018
Cosolvent-based protein pharmacophore for ligand enrichment in virtual screening
JP Arcon, LA Defelipe, ED Lopez, O Burastero, CP Modenutti, X Barril, ...
Journal of Chemical Information and Modeling 59 (8), 3572-3583, 2019
252019
New one-pot synthesis of anti-tuberculosis compounds inspired on isoniazid
DG Ghiano, A Recio-Balsells, A Bortolotti, LA Defelipe, A Turjanski, ...
European Journal of Medicinal Chemistry 208, 112699, 2020
222020
A whole genome bioinformatic approach to determine potential latent phase specific targets in Mycobacterium tuberculosis
LA Defelipe, DF Do Porto, PIP Ramos, MF Nicolás, E Sosa, L Radusky, ...
Tuberculosis 97, 181-192, 2016
222016
eSPC: an online data-analysis platform for molecular biophysics
O Burastero, S Niebling, LA Defelipe, C Günther, A Struve, ...
Acta Crystallographica Section D: Structural Biology 77 (10), 1241-1250, 2021
212021
FUNCTIONAL ANALYSIS OF A MOSQUITO SHORT‐CHAIN DEHYDROGENASE CLUSTER
JG Mayoral, KT Leonard, M Nouzova, FG Noriega, LA Defelipe, ...
Archives of insect biochemistry and physiology 82 (2), 96-115, 2013
202013
Kinase activation by small conformational changes
ED Lopez, O Burastero, JP Arcon, LA Defelipe, NG Ahn, MA Marti, ...
Journal of chemical information and modeling 60 (2), 821-832, 2019
192019
A Novel Missense Mutation in the HSD3B2 Gene, Underlying Nonsalt-Wasting Congenital Adrenal Hyperplasia. New Insight Into the Structure-Function …
MS Baquedano, M Ciaccio, R Marino, N Perez Garrido, P Ramirez, ...
The Journal of Clinical Endocrinology & Metabolism 100 (1), E191-E196, 2015
152015
Il sistema al momento non può eseguire l'operazione. Riprova più tardi.
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