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• A novel missense mutation in the HSD3B2 gene, underlying nonsalt-wasting congenital adrenal hyperplasia. new insight into the structure-function relationships of 3β-hydroxysteroid dehidrogenase type II.
• A whole genome bioinformatic approach to determine potential latent phase specific targets in Mycobacterium tuberculosis.
• Aromatic clusters in protein-protein and protein-drug complexes
• AutoDock Bias: improving binding mode prediction and virtual screening using known protein–ligand interactions
• Conformational and Reaction Dynamic Coupling in Histidine Kinases: Insights from Hybrid QM/MM Simulations
• Correction to: Molecular dynamics in mixed solvents reveals protein-ligand interactions, improves docking and allows accurate binding free energy predictions (Journal of Chemical Information and Modeling (2017) 57: 4 (846-863) DOI: 10.1021/acs.jcim.6b00678)
• Corrigendum to ‘Two novel DNA variants associated with glucose-6-phosphate dehydrogenase deficiency found in Argentine pediatric patients’ [Clin. Biochem. 49 (2016) 808–810] (S0009912016000448) (10.1016/j.clinbiochem.2016.01.018))
• Corrigendum to “A whole genome bioinformatic approach to determine potential latent phase specific targets in Mycobacterium tuberculosis” [Tuberculosis 97 (March 2016) 181–192] (S1472979215301906) (10.1016/j.tube.2015.11.009))
• Cosolvent Sites-Based Discovery of Mycobacterium Tuberculosis Protein Kinase G Inhibitors
• Cosolvent-Based Protein Pharmacophore for Ligand Enrichment in Virtual Screening
• Deamidation drives molecular aging of the SARS-CoV-2 spike protein receptor-binding motif
• Extracellular acidosis enhances Zika virus infection both in human cells and ex-vivo tissue cultures from female reproductive tract.
• Folding and Dynamics Are Strongly pH-Dependent in a Psychrophile Frataxin
• Functional analysis of a mosquito short-chain dehydrogenase cluster.
• Gp29 LysA of mycobacteriophage TM4 can hydrolyze peptidoglycan through an N-acetyl-muramoyl-L-alanine amidase activity.
• Juvenile hormone synthesis: "esterify then epoxidize" or "epoxidize then esterify"? Insights from the structural characterization of juvenile hormone acid methyltransferase.
• Kinase Activation by Small Conformational Changes
• Molecular Dynamics Simulations Provide Atomistic Insight into Hydrogen Exchange Mass Spectrometry Experiments.
• Molecular Dynamics in Mixed Solvents Reveals Protein–Ligand Interactions, Improves Docking, and Allows Accurate Binding Free Energy Predictions
• Multiscale approach to the activation and phosphotransfer mechanism of CpxA histidine kinase reveals a tight coupling between conformational and chemical steps.
• New one-pot synthesis of anti-tuberculosis compounds inspired on isoniazid
• Preclinical development of novel Rac1-GEF signaling inhibitors using a rational design approach in highly aggressive breast cancer cell lines.
• Protein topology determines cysteine oxidation fate: the case of sulfenyl amide formation among protein families.
• QM/MM study of the C-C coupling reaction mechanism of CYP121, an essential cytochrome p450 of Mycobacterium tuberculosis.
• Reverse Engineering of an Aspirin-Responsive Transcriptional Regulator in Escherichia coli
• Six novel variants in the PKLR gene associated with pyruvate kinase deficiency in Argentinian patients.
• Solvents to Fragments to Drugs: MD Applications in Drug Design
• Specificity and Reactivity of Mycobacterium tuberculosis Serine/Threonine Kinases PknG and PknB
• Structural and mechanistic comparison of the Cyclopropane Mycolic Acid Synthases (CMAS) protein family of Mycobacterium tuberculosis
• Structural basis for the Pr-Pfr long-range signaling mechanism of a full-length bacterial phytochrome at the atomic level
• Target-Pathogen: a structural bioinformatic approach to prioritize drug targets in pathogens
• The role of the C-terminal region on the oligomeric state and enzymatic activity of Trypanosoma cruzi hypoxanthine phosphoribosyl transferase.
• Thiol redox biochemistry: Insights from computer simulations
• TuberQ: a Mycobacterium tuberculosis protein druggability database.
• Two novel DNA variants associated with glucose-6-phosphate dehydrogenase deficiency found in Argentine pediatric patients.
• eSPC: an online data-analysis platform for molecular biophysics