Ariela Vergara‐Jaque

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

Jeffrey Comer, Ran Chen, Horacio Poblete et al. · ACS Nano · 2015 · 106 citations · Full text

Natural Sciences, Chemistry, Materials Science +17

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

Christopher Mulligan, Cristina Fenollar‐Ferrer, Gabriel A. Fitzgerald et al. · Nature Structural & Molecular Biology · 2016 · 99 citations · Full text

Life Sciences, Microbiology, Molecular Biology +5

Computationally Efficient Methodology for Atomic-Level Characterization of Dendrimer–Drug Complexes: A Comparison of Amine- and Acetyl-Terminated PAMAM

Ariela Vergara‐Jaque, Jeffrey Comer, Luis Monsalve et al. · The Journal of Physical Chemistry B · 2013 · 93 citations

Pharmacy, Medicinal Chemistry, Pharmacology +14

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

Jans Alzate‐Morales, Julio Caballero, Ariela Vergara‐Jaque et al. · Journal of Chemical Information and Modeling · 2009 · 59 citations

Pharmacy, Chemistry, Medicinal Chemistry +17

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

Ariela Vergara‐Jaque, Cristina Fenollar‐Ferrer, Desirée Kaufmann et al. · Frontiers in Pharmacology · 2015 · 56 citations · Full text

Life Sciences, Biochemistry, Molecular Biology +14