Ariela Vergara-Jaque
Ariela Vergara-Jaque
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Computationally efficient methodology for atomic-level characterization of dendrimer–drug complexes: a comparison of amine-and acetyl-terminated PAMAM
A Vergara-Jaque, J Comer, L Monsalve, FD González-Nilo, C Sandoval
The Journal of Physical Chemistry B 117 (22), 6801-6813, 2013
Insights into the structural basis of N2 and O6 substituted guanine derivatives as cyclin-dependent kinase 2 (CDK2) inhibitors: prediction of the binding modes and potency of …
JH Alzate-Morales, J Caballero, A Vergara Jague, FD Gonzalez Nilo
Journal of chemical information and modeling 49 (4), 886-899, 2009
The bacterial dicarboxylate transporter VcINDY uses a two-domain elevator-type mechanism
C Mulligan, C Fenollar-Ferrer, GA Fitzgerald, A Vergara-Jaque, ...
Nature structural & molecular biology 23 (3), 256-263, 2016
Predicting adsorption affinities of small molecules on carbon nanotubes using molecular dynamics simulation
J Comer, R Chen, H Poblete, A Vergara-Jaque, JE Riviere
ACS nano 9 (12), 11761-11774, 2015
Mutation Update of the CLCN5 Gene Responsible for Dent Disease 1
L Mansour‐Hendili, A Blanchard, N Le Pottier, I Roncelin, S Lourdel, ...
Human mutation 36 (8), 743-752, 2015
Study of differences in the VEGFR2 inhibitory activities between semaxanib and SU5205 using 3D-QSAR, docking, and molecular dynamics simulations
C Munoz, F Adasme, JH Alzate-Morales, A Vergara-Jaque, T Kniess, ...
Journal of Molecular Graphics and Modelling 32, 39-48, 2012
Repeat-swap homology modeling of secondary active transporters: updated protocol and prediction of elevator-type mechanisms
A Vergara-Jaque, C Fenollar-Ferrer, D Kaufmann, LR Forrest
Frontiers in pharmacology 6, 183, 2015
Functional characterization of a Na+-dependent dicarboxylate transporter from Vibrio cholerae
C Mulligan, GA Fitzgerald, DN Wang, JA Mindell
Journal of General Physiology 143 (6), 745-759, 2014
Computational study on the interaction of N1 substituted pyrazole derivatives with B-Raf kinase: An unusual water wire hydrogen-bond network and novel interactions at the …
JH Alzate-Morales, A Vergara-Jaque, J Caballero
Journal of chemical information and modeling 50 (6), 1101-1112, 2010
Molecular basis of drug resistance in A/H1N1 virus
A Vergara-Jaque, H Poblete, EH Lee, K Schulten, F González-Nilo, ...
Journal of chemical information and modeling 52 (10), 2650-2656, 2012
Investigation of the differences in activity between hydroxycycloalkyl N1 substituted pyrazole derivatives as inhibitors of B-Raf kinase by using docking, molecular dynamics …
J Caballero, JH Alzate-Morales, A Vergara-Jaque
Journal of chemical information and modeling 51 (11), 2920-2931, 2011
In situ and in silico evaluation of amine-and folate-terminated dendrimers as nanocarriers of anesthetics
V Carrasco-Sánchez, A Vergara-Jaque, M Zuñiga, J Comer, A John, ...
European Journal of Medicinal Chemistry 73, 250-257, 2014
Study of the affinity between the protein kinase PKA and peptide substrates derived from kemptide using molecular dynamics simulations and MM/GBSA
K Mena-Ulecia, A Vergara-Jaque, H Poblete, W Tiznado, J Caballero
PLoS One 9 (10), e109639, 2014
Docking and quantitative structure–activity relationship studies for sulfonyl hydrazides as inhibitors of cytosolic human branched-chain amino acid aminotransferase
J Caballero, A Vergara-Jaque, M Fernández, D Coll
Molecular diversity 13 (4), 493-500, 2009
Family resemblances: A common fold for some dimeric ion-coupled secondary transporters
A Vergara-Jaque, C Fenollar-Ferrer, C Mulligan, JA Mindell, LR Forrest
Journal of General Physiology 146 (5), 423-434, 2015
Populus deltoides Kunitz trypsin inhibitor 3 confers metal tolerance and binds copper, revealing a new defensive role against heavy metal stress
FP Guerra, L Reyes, A Vergara-Jaque, C Campos-Hernández, ...
Environmental and Experimental Botany 115, 28-37, 2015
K+ conduction and Mg2+ blockade in a shaker Kv-channel single point mutant with an unusually high conductance
C Moscoso, A Vergara-Jaque, V Márquez-Miranda, RV Sepúlveda, ...
Biophysical journal 103 (6), 1198-1207, 2012
Study of the affinity between the protein kinase PKA and homoarginine‐containing peptides derived from kemptide: Free energy perturbation (FEP) calculations
K Mena‐Ulecia, F Gonzalez‐Norambuena, A Vergara‐Jaque, H Poblete, ...
Journal of Computational Chemistry 39 (16), 986-992, 2018
Functionally important carboxyls in a bacterial homologue of the vesicular monoamine transporter (VMAT)
D Yaffe, A Vergara-Jaque, Y Shuster, D Listov, S Meena, SK Singh, ...
Journal of Biological Chemistry 289 (49), 34229-34240, 2014
KCTD5, a novel TRPM4‐regulatory protein required for cell migration as a new predictor for breast cancer prognosis
J Rivas, N Díaz, I Silva, D Morales, B Lavanderos, A Álvarez, MP Saldías, ...
The FASEB Journal, 2020
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Articles 1–20