C. Estarellas

发表

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

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

Energetic vs synergetic stability: a theoretical study.

D. Quiñonero, J. Elguero, C. Estarellas, 2009, The journal of physical chemistry. A.

A methodological analysis for the assessment of non-covalent π interactions

D. Quiñonero, C. Estarellas, A. Frontera, 2011 .

Very long-range effects: cooperativity between anion-pi and hydrogen-bonding interactions.

D. Quiñonero, C. Estarellas, A. Frontera, 2009, Chemphyschem : a European journal of chemical physics and physical chemistry.

Theoretical and crystallographic study of edge-to-face aromatic interactions between pyridine moieties and benzene

D. Quiñonero, C. Estarellas, A. Frontera, 2009 .

Simultaneous Interaction of Tetrafluoroethene with Anions and Hydrogen-Bond Donors: A Cooperativity Study.

D. Quiñonero, J. Elguero, C. Estarellas, 2009, Journal of chemical theory and computation.

Structural Plasticity in Globins: Role of Protein Dynamics in Defining Ligand Migration Pathways.

F. J. Luque, D. Estrin, C. Estarellas, 2016, Advances in protein chemistry and structural biology.

A Combined Experimental and Theoretical Study of Anion-π Interactions in N6- and N9-Decyladenine Salts

D. Quiñonero, E. Molins, C. Estarellas, 2010 .

Experimental and theoretical study of uracil derivatives: the crucial role of weak fluorine–fluorine noncovalent interactions

D. Quiñonero, E. Molins, C. Estarellas, 2010 .

Short Access to Belt Compounds with Spatially Close C=C Bonds and Their Transannular Reactions.

F. J. Luque, P. Camps, C. Estarellas, 2015, Chemistry.

Epidemiologically most successful SARS-CoV-2 variant: concurrent mutations in RNA-dependent RNA polymerase and spike protein

K. Krause, F. Gervasio, C. Estarellas, 2020, medRxiv.

Synthesis and Crystal Structures of μ-Oxido- and μ-Hydroxido-Bridged Dinuclear Iron(III) Complexes with an N2O Donor Ligand – A Theoretical Study on the Influence of Weak Forces on the Fe–O–Fe Bridging Angle

M. Drew, C. Estarellas, A. Frontera, 2011 .

Can lone pair-π and cation-π interactions coexist? A theoretical study

D. Quiñonero, C. Estarellas, A. Frontera, 2010 .

Quantification of nitrate-π interactions and selective transport of nitrate using calix[4]pyrroles with two aromatic walls.

P. Ballester, C. Estarellas, S. Matile, 2013, Journal of the American Chemical Society.

Relevant anion-π interactions in biological systems: the case of urate oxidase.

D. Quiñonero, C. Estarellas, A. Frontera, 2011, Angewandte Chemie.

Anion-pi interactions in four-membered rings.

D. Quiñonero, C. Estarellas, A. Frontera, 2009, Organic letters.

MP2 study of the dual sigma/pi-anion-binding affinity of fluorinated phthallic acid anhydrides.

D. Quiñonero, P. Ballester, J. Morey, 2008, The journal of physical chemistry. A.

Revealing druggable cryptic pockets in the Nsp1 of SARS-CoV-2 and other β-coronaviruses by simulations and crystallography

F. Gervasio, C. Estarellas, S. Haider, 2022, bioRxiv.

Erroneous behaviour of the widely used MP2(full)/aug-cc-pVXZ (X = D,T) level of theory for evaluating the BSSE in ion-π complexes

D. Quiñonero, C. Estarellas, A. Frontera, 2010 .

RNAs' uracil quartet model with a non-essential metal ion.

C. Estarellas, A. Frontera, M. Barceló-Oliver, 2011, Chemical communications.

Anion-π interactions in flavoproteins.

D. Quiñonero, C. Estarellas, A. Frontera, 2011, Chemistry, an Asian journal.

Supramolecular assembly of Mg(II) complexes directed by associative lone pair-pi/pi-pi/pi-anion-pi/pi-lone pair interactions.

C. Estarellas, A. Frontera, Biswajit Dey, 2010, The journal of physical chemistry. B.

Synthesis, X-ray characterization and computational Studies of N -imidazolyl and N -pyrazolyl pyrimidine derivatives

E. Molins, C. Estarellas, A. Frontera, 2012 .

Multiple Multicomponent Reactions: Unexplored Substrates, Selective Processes, and Versatile Chemotypes in Biomedicine.

F. J. Luque, R. Eritja, M. Reves, 2018, Chemistry.

Insertion of Isocyanides into N-Si Bonds: Multicomponent Reactions with Azines Leading to Potent Antiparasitic Compounds.

F. J. Luque, C. Estarellas, D. Muñoz-Torrero, 2016, Angewandte Chemie.

Hydrogen-bond assisted stabilization of the less favored conformation of a tridentate Schiff base ligand in dinuclear nickel(II) complex: An experimental and theoretical study

M. Drew, C. Estarellas, A. Frontera, 2010 .

Trinuclear and tetranuclear adduct formation between sodium perchlorate and copper(II) complexes of salicylaldimine type ligands: Structural characterization and theoretical investigation

M. Drew, C. Estarellas, A. Frontera, 2011 .

Design of a dual sensing highly selective cyanide chemodosimeter based on pyridinium ring chemistry

C. Estarellas, A. Frontera, S. Mashraqui, 2011 .

Supramolecular Self-Assembly of M-IDA Complexes Involving Lone-Pair···π Interactions: Crystal Structures, Hirshfeld Surface Analysis, and DFT Calculations [H2IDA = iminodiacetic acid, M = Cu(II), Ni(II)]

C. Estarellas, A. Frontera, I. Saha, 2011 .

New Chlorido(dimethyl sulfoxide)iridium(III) Complexes with N6‐Substituted Adenines – Kinetic N(7) versus Thermodynamic N(9) Coordinated Adenine Isomers

D. Quiñonero, E. Molins, C. Estarellas, 2010 .

Kinetics and mechanism of the oxidation of hydroxylamine by a {Mn3O4}4+ core in aqueous acidic media.

D. Quiñonero, C. Estarellas, A. Frontera, 2011, Dalton transactions.

Supramolecular assemblies involving anion–π and lone pair–π interactions: experimental observation and theoretical analysis

C. Estarellas, A. Frontera, Biswajit Dey, 2011 .

Effect of a methyl group on the spontaneous resolution of a square-pyramidal coordination compound: crystal packing and conglomerate formation

M. Drew, P. Ballester, C. Estarellas, 2012 .

2-Aminopyrimidine Derivatives Exhibiting Anion-π Interactions: A Combined Crystallographic and Theoretical Study

D. Quiñonero, E. Molins, C. Estarellas, 2009 .

Theoretical ab initio study of substituted benzene trimer: Interplay between hydrogen bonding and π–π interactions

D. Quiñonero, C. Estarellas, A. Frontera, 2011 .

Easy access to (2-imidazolin-4-yl)phosphonates by a microwave assisted multicomponent reaction

F. J. Luque, C. Estarellas, C. Escolano, 2015 .

Amphiphilic Histidine-Based Oligopeptides Exhibit pH-Reversible Fibril Formation

F. Gervasio, C. Estarellas, J. Forth, 2021, ACS macro letters.

Unexpected nonadditivity effects in anion-π complexes.

D. Quiñonero, C. Estarellas, A. Frontera, 2011, The journal of physical chemistry. A.

On the directionality of anion-π interactions.

D. Quiñonero, C. Estarellas, A. Frontera, 2011, Physical chemistry chemical physics : PCCP.

Theoretical and Crystallographic Study of the Dual σ/π Anion Binding Affinity of Quinolizinylium Cation.

D. Quiñonero, C. Estarellas, A. Frontera, 2008, Journal of chemical theory and computation.

Concurrent mutations in RNA-dependent RNA polymerase and spike protein emerged as the epidemiologically most successful SARS-CoV-2 variant

K. Krause, F. Gervasio, C. Estarellas, 2021, Scientific Reports.

Origin of the Base‐Dependent Facial Selectivity in Annulation Reactions of Nazarov‐Type Reagents with Unsaturated Indolo[2,3‐a]quinolizidine Lactams

F. J. Luque, E. Molins, C. Estarellas, 2017 .

Recent Progress in Free Energy Methods

Francesco Luigi Gervasio, Giorgio Saladino, C. Estarellas, 2017 .

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..

Anion-π interactions involving [MX(n)](m-) anions: a comprehensive theoretical study.

D. Quiñonero, C. Estarellas, A. Frontera, 2013, Chemphyschem : a European journal of chemical physics and physical chemistry.

From Acid Activation Mechanisms of Proton Conduction to Design of Inhibitors of the M2 Proton Channel of Influenza A Virus

C. Estarellas, Matteo Masetti, F. J. Luque, 2022, Frontiers in Molecular Biosciences.

Cooperativity in multiple unusual weak bonds

D. Quiñonero, J. Elguero, C. Estarellas, 2010 .

Theoretical ab initio study of the interplay between hydrogen bonding, cation–π and π–π interactions

D. Quiñonero, C. Estarellas, A. Frontera, 2009 .

Identification and Characterization of a Secondary Sodium-Binding Site and the Main Selectivity Determinants in the Human Concentrative Nucleoside Transporter 3.

X. Barril, C. Estarellas, A. Bidon-Chanal, 2017, Molecular pharmaceutics.

Structural and dynamic characterization of the hexa-coordinated globin from Spisula solidissima.

F. J. Luque, M. Nardini, A. Pesce, 2023, Journal of inorganic biochemistry.

Radical cation (C˙(+)-π) and radical anion (A˙(-)-π) interactions with aromatic rings: energetic, orbitalic and spin density considerations.

D. Quiñonero, C. Estarellas, A. Frontera, 2011, Physical chemistry chemical physics : PCCP.

Lone pair–π vs π–π interactions in 5-fluoro-1-hexyluracil and 1-hexyluracil: a combined crystallographic and computational study

D. Quiñonero, E. Molins, C. Estarellas, 2010 .

Cooperativity effects between non-covalent interactions: Are they important for Z-DNA stability?

D. Quiñonero, C. Estarellas, A. Frontera, 2010 .

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

Carolina Estarellas, David Quiñonero, Antonio Frontera, 2009 .

Elucidating the Activation Mechanism of AMPK by Direct Pan-Activator PF-739

L. Vuillon, I. Rivalta, C. Estarellas, 2021, Frontiers in Molecular Biosciences.

Structural basis of the selective activation of enzyme isoforms: Allosteric response to activators of β1- and β2-containing AMPK complexes

C. Estarellas, F. Javier Luque, Elnaz Aledavood, 2021, Computational and structural biotechnology journal.

Novel indolic AMPK modulators induce vasodilatation through activation of the AMPK–eNOS–NO pathway

C. Pérez, C. Estarellas, J. Cumella, 2022, Scientific Reports.

Theoretical study on cooperativity effects between anion-π and halogen-bonding interactions.

D. Quiñonero, C. Estarellas, A. Frontera, 2011, Chemphyschem : a European journal of chemical physics and physical chemistry.

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.

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

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

Modulating Ligand Dissociation Through Methyl Isomerism in Accessory Sites: Binding of Retinol to Cellular Carriers.

F. Spyrakis, F. Gervasio, G. Saladino, 2019, Journal of Physical Chemistry Letters.

Quantification of nitrate-π interactions and selective transport of nitrate using calix[4]pyrroles with two aromatic walls.

P. Ballester, C. Estarellas, S. Matile, 2013, Journal of the American Chemical Society.

A Highly Selective Fluorescence Turn-on Probe for Zn2+ Based on New Diaryloxadiazole Chelate

C. Estarellas, A. Frontera, S. Mashraqui, 2011 .

Theoretical study on cooperativity effects between anion-π and halogen-bonding interactions.

D. Quiñonero, C. Estarellas, A. Frontera, 2011, Chemphyschem : a European journal of chemical physics and physical chemistry.

Quantum mechanical-based strategies in drug discovery: Finding the pace to new challenges in drug design.

C. Estarellas, Tiziana Ginex, Javier Vázquez, 2024, Current opinion in structural biology.