Zoe Cournia

Orcid: 0000-0001-9287-364X

According to our database1, Zoe Cournia authored at least 31 papers between 2005 and 2024.

Collaborative distances:
  • Dijkstra number2 of five.
  • Erdős number3 of four.

Timeline

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Bibliography

2024
A Perspective on the Prospective Use of AI in Protein Structure Prediction.
J. Chem. Inf. Model., January, 2024

Editorial: Machine Learning in Materials Science.
J. Chem. Inf. Model., 2024

Computational Investigation of BMAA and Its Carbamate Adducts as Potential GluR2 Modulators.
J. Chem. Inf. Model., 2024

Applications of Free-Energy Calculations to Biomolecular Processes. A Collection.
J. Chem. Inf. Model., 2024

2023
Guidelines for Reporting Molecular Dynamics Simulations in JCIM Publications.
J. Chem. Inf. Model., June, 2023

2022
DREAMM: a web-based server for drugging protein-membrane interfaces as a novel workflow for targeted drug design.
Bioinform., December, 2022

Inactive-to-Active Transition of Human Thymidine Kinase 1 Revealed by Molecular Dynamics Simulations.
J. Chem. Inf. Model., 2022

Celebrating Diversity, Equity, Inclusion, and Respect in Computational and Theoretical Chemistry.
J. Chem. Inf. Model., 2022

Predicting protein-membrane interfaces of peripheral membrane proteins using ensemble machine learning.
Briefings Bioinform., 2022

2021
FEPrepare: A Web-Based Tool for Automating the Setup of Relative Binding Free Energy Calculations.
J. Chem. Inf. Model., 2021

Advancing Women in Chemistry.
J. Chem. Inf. Model., 2021

2020
Editorial: Method and Data Sharing and Reproducibility of Scientific Results.
J. Chem. Inf. Model., 2020

Impact of the Journal of Chemical Information and Modeling Special Issue on Women in Computational Chemistry.
J. Chem. Inf. Model., 2020

Rigorous Free Energy Simulations in Virtual Screening.
J. Chem. Inf. Model., 2020

Exploring Novel Directions in Free Energy Calculations.
J. Chem. Inf. Model., 2020

Novel Directions in Free Energy Methods and Applications.
J. Chem. Inf. Model., 2020

The SAMPL6 SAMPLing challenge: assessing the reliability and efficiency of binding free energy calculations.
J. Comput. Aided Mol. Des., 2020

ChemBioServer 2.0: an advanced web server for filtering, clustering and networking of chemical compounds facilitating both drug discovery and repurposing.
Bioinform., 2020

2019
A Celebration of Women in Computational Chemistry.
J. Chem. Inf. Model., 2019

Correction to "NanoCrystal: A Web-Based Crystallographic Tool for the Construction of Nanoparticles Based on Their Crystal Habit".
J. Chem. Inf. Model., 2019

2018
Women in Computational Chemistry.
J. Chem. Inf. Model., 2018

NanoCrystal: A Web-Based Crystallographic Tool for the Construction of Nanoparticles Based on Their Crystal Habit.
J. Chem. Inf. Model., 2018

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.
J. Comput. Aided Mol. Des., 2018

2017
Relative Binding Free Energy Calculations in Drug Discovery: Recent Advances and Practical Considerations.
J. Chem. Inf. Model., December, 2017

2016
Alchemical Free Energy Calculations and Isothermal Titration Calorimetry Measurements of Aminoadamantanes Bound to the Closed State of Influenza A/M2TM.
J. Chem. Inf. Model., 2016

2014
Investigating the Structure and Dynamics of the <i>PIK3CA</i> Wild-Type and H1047R Oncogenic Mutant.
PLoS Comput. Biol., 2014

Membrane Partitioning of Anionic, Ligand-Coated Nanoparticles Is Accompanied by Ligand Snorkeling, Local Disordering, and Cholesterol Depletion.
PLoS Comput. Biol., 2014

2012
ChemBioServer: a web-based pipeline for filtering, clustering and visualization of chemical compounds used in drug discovery.
Bioinform., 2012

Enhancing the effectiveness of virtual screening by using the ChemBioServer: Application to the discovery of PI3Kα inhibitors.
Proceedings of the 12th IEEE International Conference on Bioinformatics & Bioengineering, 2012

2005
A molecular mechanics force field for biologically important sterols.
J. Comput. Chem., 2005

AFMM: A molecular mechanics force field vibrational parametrization program.
Comput. Phys. Commun., 2005


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