Zoe Cournia

发表

Using physics-based pose predictions and free energy perturbation calculations to predict binding poses and relative binding affinities for FXR ligands in the D3R Grand Challenge 2

Christina Athanasiou, Sofia Vasilakaki, Dimitris Dellis, 2017, Journal of Computer-Aided Molecular Design.

The SAMPL6 SAMPLing challenge: assessing the reliability and efficiency of binding free energy calculations

Michail Papadourakis, Stefano Bosisio, David L. Mobley, 2020, Journal of Computer-Aided Molecular Design.

Exploring Novel Directions in Free Energy Calculations

Zoe Cournia, Sereina Riniker, Kira A Armacost, 2020, J. Chem. Inf. Model..

AFMM: A molecular mechanics force field vibrational parametrization program

Jeremy C. Smith, Zoe Cournia, Andrea C. Vaiana, 2005, Comput. Phys. Commun..

ChemBioServer: a web-based pipeline for filtering, clustering and visualization of chemical compounds used in drug discovery

Emmanouil Athanasiadis, George M. Spyrou, Zoe Cournia, 2012, Bioinform..

Correction to "NanoCrystal: A Web-Based Crystallographic Tool for the Construction of Nanoparticles Based on Their Crystal Habit"

Dimitris Dellis, Zoe Cournia, Alexios Chatzigoulas, 2019, J. Chem. Inf. Model..

Investigating the Structure and Dynamics of the PIK3CA Wild-Type and H1047R Oncogenic Mutant

Zoe Cournia, Paraskevi Gkeka, Thomas Evangelidis, 2014, PLoS Comput. Biol..

A Celebration of Women in Computational Chemistry

Zoe Cournia, Rommie E Amaro, Habibah A Wahab, 2019, J. Chem. Inf. Model..

Membrane Partitioning of Anionic, Ligand-Coated Nanoparticles Is Accompanied by Ligand Snorkeling, Local Disordering, and Cholesterol Depletion

Panagiotis Angelikopoulos, Zoe Cournia, Paraskevi Gkeka, 2014, PLoS Comput. Biol..

A molecular mechanics force field for biologically important sterols

Jeremy C. Smith, Zoe Cournia, G. Matthias Ullmann, 2005, J. Comput. Chem..

ChemBioServer 2.0: an advanced web server for filtering, clustering and networking of chemical compounds facilitating both drug discovery and repurposing

Dimitris Dellis, Zoe Cournia, George M Spyrou, 2020, Bioinform..

From Computers to Bedside: Computational Chemistry Contributing to FDA Approval

Christina Athanasiou, Zoe Cournia, Z. Cournia, 2018, Biomolecular Simulations in Structure-Based Drug Discovery.

Alchemical Free Energy Calculations and Isothermal Titration Calorimetry Measurements of Aminoadamantanes Bound to the Closed State of Influenza A/M2TM

Holger Gohlke, Nadine Homeyer, Harris Ioannidis, 2016, J. Chem. Inf. Model..

NanoCrystal: A Web-Based Crystallographic Tool for the Construction of Nanoparticles Based on Their Crystal Habit

Dimitris Dellis, Zoe Cournia, Alexios Chatzigoulas, 2018, J. Chem. Inf. Model..

Rigorous Free Energy Simulations in Virtual Screening

Woody Sherman, Zoe Cournia, Thijs Beuming, 2020, J. Chem. Inf. Model..

Novel Directions in Free Energy Methods and Applications

Zoe Cournia, Sereina Riniker, Kira A Armacost, 2020, J. Chem. Inf. Model..

Women in Computational Chemistry

Zoe Cournia, Rommie E Amaro, Habibah A Wahab, 2018, J. Chem. Inf. Model..

Enhancing the effectiveness of virtual screening by using the ChemBioServer: Application to the discovery of PI3Kα inhibitors

Emmanouil Athanasiadis, George M. Spyrou, Zoe Cournia, 2012, 2012 IEEE 12th International Conference on Bioinformatics & Bioengineering (BIBE).

Impact of the Journal of Chemical Information and Modeling Special Issue on Women in Computational Chemistry

Zoe Cournia, Rommie E Amaro, Kenneth M Merz, 2020, J. Chem. Inf. Model..

Advancing Women in Chemistry

Rommie E. Amaro, Zoe Cournia, Habibah A. Wahab, 2021, J. Chem. Inf. Model..

Rational design of allosteric modulators: Challenges and successes

Zoe Cournia, Alexios Chatzigoulas, Z. Cournia, 2021, WIREs Computational Molecular Science.

FEPrepare: A Web-Based Tool for Automating the Setup of Relative Binding Free Energy Calculations

Michail Papadourakis, Dimitris Dellis, Zoe Cournia, 2021, J. Chem. Inf. Model..

Optimization of N-benzyl-benzoxazol-2-ones as receptor antagonists of macrophage migration inhibitory factor (MIF).

Zoe Cournia, William L Jorgensen, Lin Leng, 2010, Bioorganic & medicinal chemistry letters.

Membrane Protein Structure, Function, and Dynamics: a Perspective from Experiments and Theory

Stefano Vanni, Antonios Kolocouris, Daniel Baum, 2015, The Journal of Membrane Biology.

Structural Characterization and Computer‐Aided Optimization of a Small‐Molecule Inhibitor of the Arp2/3 Complex, a Key Regulator of the Actin Cytoskeleton

Zoe Cournia, George Patargias, Shih‐Yuan Liu, 2012, ChemMedChem.

Discovery of human macrophage migration inhibitory factor (MIF)-CD74 antagonists via virtual screening.

Zoe Cournia, William L Jorgensen, Lin Leng, 2009, Journal of medicinal chemistry.

DPPC-cholesterol phase diagram using coarse-grained Molecular Dynamics simulations.

Zoe Cournia, Klaus R Liedl, Julian E. Fuchs, 2016, Biochimica et biophysica acta.

Pyrazole-based potent inhibitors of GGT1: Synthesis, biological evaluation, and molecular docking studies.

Zoe Cournia, Nisar Ullah, Z. Cournia, 2016, European journal of medicinal chemistry.