Carolina Estarellas

Understanding the Mechanism of Direct Activation of AMP-Kinase: Toward a Fine Allosteric Tuning of the Kinase Activity

F. J. Luque, Elnaz Aledavood, Gleiciane Moraes, 2019, J. Chem. Inf. Model..

Holistic approach to anti-knock agents: A high-throughput screening of aniline-like compounds

F. Javier Luque, F. J. Luque, Carolina Estarellas, 2021 .

Molecular dynamic simulations of protein/RNA complexes: CRISPR/Csy4 endoribonuclease.

Jaroslav Koča, Michal Otyepka, Carolina Estarellas, 2015, Biochimica et biophysica acta.

Combining Machine Learning and Enhanced Sampling Techniques for Efficient and Accurate Calculation of Absolute Binding Free Energies

Gareth A. Tribello, Francesco L. Gervasio, Carolina Estarellas, 2020, Journal of chemical theory and computation.

Interplay between cation–π and hydrogen bonding interactions: Are non-additivity effects additive?

Carolina Estarellas, David Quiñonero, Antonio Frontera, 2009 .