List of works - Ariela Vergara-Jaque

A transient amphipathic helix in the prodomain of PCSK9 facilitates binding to low-density lipoprotein particles

scientific article published on 16 January 2020

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 entrance of the active site.

scientific article published in June 2010

Docking and quantitative structure-activity relationship studies for sulfonyl hydrazides as inhibitors of cytosolic human branched-chain amino acid aminotransferase

scientific article published on 07 April 2009

Emulating proton-induced conformational changes in the vesicular monoamine transporter VMAT2 by mutagenesis

scientific article

Family resemblances: A common fold for some dimeric ion-coupled secondary transporters

scientific article

Functionally important carboxyls in a bacterial homologue of the vesicular monoamine transporter (VMAT).

scientific article

In situ and in silico evaluation of amine- and folate-terminated dendrimers as nanocarriers of anesthetics.

scientific article published on 12 December 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 the inhibitors by docking and ONIOM calculations.

scientific article

Investigation of the differences in activity between hydroxycycloalkyl N1 substituted pyrazole derivatives as inhibitors of B-Raf kinase by using docking, molecular dynamics, QM/MM, and fragment-based de novo design: study of binding mode of diaster

scientific article published on 31 October 2011

Iodide Binding in Sodium-Coupled Cotransporters.

scientific article published on 13 November 2017

Mutation Update of the CLCN5 Gene Responsible for Dent Disease 1.

scientific article published on 11 June 2015

New Insights into the Opening of the Occluded Ligand-Binding Pocket of Sigma1 Receptor: Binding of a Novel Bivalent RC-33 Derivative

scientific article published on 20 December 2019

Polymeric substances for the removal of ochratoxin A from red wine followed by computational modeling of the complexes formed

scientific article published on 21 May 2018

Predicting Adsorption Affinities of Small Molecules on Carbon Nanotubes Using Molecular Dynamics Simulation

scientific article published on 09 November 2015

Repeat-swap homology modeling of secondary active transporters: updated protocol and prediction of elevator-type mechanisms

scientific article

Study of differences in the VEGFR2 inhibitory activities between semaxanib and SU5205 using 3D-QSAR, docking, and molecular dynamics simulations.

scientific article

Study of the affinity between the protein kinase PKA and homoarginine-containing peptides derived from kemptide: Free energy perturbation (FEP) calculations.

scientific article published on 5 February 2018

Study of the affinity between the protein kinase PKA and peptide substrates derived from kemptide using molecular dynamics simulations and MM/GBSA.

scientific article

The bacterial dicarboxylate transporter VcINDY uses a two-domain elevator-type mechanism.

scientific article published on February 2016

List of works by Ariela Vergara-Jaque

A transient amphipathic helix in the prodomain of PCSK9 facilitates binding to low-density lipoprotein particles

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 entrance of the active site.

Docking and quantitative structure-activity relationship studies for sulfonyl hydrazides as inhibitors of cytosolic human branched-chain amino acid aminotransferase

Emulating proton-induced conformational changes in the vesicular monoamine transporter VMAT2 by mutagenesis

Family resemblances: A common fold for some dimeric ion-coupled secondary transporters

Functionally important carboxyls in a bacterial homologue of the vesicular monoamine transporter (VMAT).

In situ and in silico evaluation of amine- and folate-terminated dendrimers as nanocarriers of anesthetics.

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 the inhibitors by docking and ONIOM calculations.

Investigation of the differences in activity between hydroxycycloalkyl N1 substituted pyrazole derivatives as inhibitors of B-Raf kinase by using docking, molecular dynamics, QM/MM, and fragment-based de novo design: study of binding mode of diaster

Iodide Binding in Sodium-Coupled Cotransporters.

Mutation Update of the CLCN5 Gene Responsible for Dent Disease 1.

New Insights into the Opening of the Occluded Ligand-Binding Pocket of Sigma1 Receptor: Binding of a Novel Bivalent RC-33 Derivative

Polymeric substances for the removal of ochratoxin A from red wine followed by computational modeling of the complexes formed

Predicting Adsorption Affinities of Small Molecules on Carbon Nanotubes Using Molecular Dynamics Simulation

Repeat-swap homology modeling of secondary active transporters: updated protocol and prediction of elevator-type mechanisms

Study of differences in the VEGFR2 inhibitory activities between semaxanib and SU5205 using 3D-QSAR, docking, and molecular dynamics simulations.

Study of the affinity between the protein kinase PKA and homoarginine-containing peptides derived from kemptide: Free energy perturbation (FEP) calculations.

Study of the affinity between the protein kinase PKA and peptide substrates derived from kemptide using molecular dynamics simulations and MM/GBSA.

The bacterial dicarboxylate transporter VcINDY uses a two-domain elevator-type mechanism.