List of works - Zoe Cournia

A Celebration of Women in Computational Chemistry

scientific article published on 01 May 2019

A molecular mechanics force field for biologically important sterols

scientific article published in October 2005

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

scientific article

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

scientific article published on 8 September 2012

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

scientific article

Differential Effects of Cholesterol, Ergosterol and Lanosterol on a Dipalmitoyl Phosphatidylcholine Membrane: A Molecular Dynamics Simulation Study

article

Editorial: Method and Data Sharing and Reproducibility of Scientific Results

scientific article published on 01 December 2020

Effect of 5-trans Isomer of Arachidonic Acid on Model Liposomal Membranes Studied by a Combined Simulation and Experimental Approach

scientific article published on 02 April 2018

Evaluating the Efficiency of the Martini Force Field to Study Protein Dimerization in Aqueous and Membrane Environments

scientific article published on 29 April 2021

Exploring Novel Directions in Free Energy Calculations

scientific article published on 01 November 2020

Exploring a non-ATP pocket for potential allosteric modulation of PI3Kα.

scientific article published on 3 December 2014

Force-Field Development and Molecular Dynamics Simulations of Ferrocene–Peptide Conjugates as a Scaffold for Hydrogenase Mimics

article

Fostering global data sharing: highlighting the recommendations of the Research Data Alliance COVID-19 working group

scientific article published on 9 November 2020

Fostering global data sharing: highlighting the recommendations of the Research Data Alliance COVID-19 working group

scientific article published on 26 May 2021

Free Energy Calculations Reveal the Origin of Binding Preference for Aminoadamantane Blockers of Influenza A/M2TM Pore

scientific article published on 3 January 2013

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

scientific article published on 05 July 2020

Insights into the mechanism of the PIK3CA E545K activating mutation using MD simulations

scientific article published in Scientific Reports

Insights into the molecular basis of action of the AT1 antagonist losartan using a combined NMR spectroscopy and computational approach

scientific article

Investigating the structure and dynamics of the PIK3CA wild-type and H1047R oncogenic mutant

scientific article

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

scientific article

Membrane partitioning of anionic, ligand-coated nanoparticles is accompanied by ligand snorkeling, local disordering, and cholesterol depletion

scientific article

NanoCrystal: A web-based crystallographic tool for the construction of nanoparticles based on their crystal habit

scientific article published on 13 December 2018

Novel Directions in Free Energy Methods and Applications

scientific article published on 01 January 2020

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

scientific article published on August 3, 2010

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

scientific article published on 03 September 2016

Relative Binding Free Energy Calculations in Drug Discovery: Recent Advances and Practical Considerations

scientific article

Rigorous Free Energy Simulations in Virtual Screening

scientific article published on 16 June 2020

Self-assembly of anionic, ligand-coated nanoparticles in lipid membranes

scientific article published on 14 October 2016

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

scientific article

Structure-based virtual screening for drug discovery: principles, applications and recent advances.

scientific article

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

scientific article published on 27 January 2020

Therapeutic Effects of an Anti-Myc Drug on Mouse Pancreatic Cancer

scientific article published on 11 October 2014

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.

scientific article

List of works by Zoe Cournia

A Celebration of Women in Computational Chemistry

A molecular mechanics force field for biologically important sterols

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

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

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

Differential Effects of Cholesterol, Ergosterol and Lanosterol on a Dipalmitoyl Phosphatidylcholine Membrane: A Molecular Dynamics Simulation Study

Editorial: Method and Data Sharing and Reproducibility of Scientific Results

Effect of 5-trans Isomer of Arachidonic Acid on Model Liposomal Membranes Studied by a Combined Simulation and Experimental Approach

Evaluating the Efficiency of the Martini Force Field to Study Protein Dimerization in Aqueous and Membrane Environments

Exploring Novel Directions in Free Energy Calculations

Exploring a non-ATP pocket for potential allosteric modulation of PI3Kα.

Force-Field Development and Molecular Dynamics Simulations of Ferrocene–Peptide Conjugates as a Scaffold for Hydrogenase Mimics

Fostering global data sharing: highlighting the recommendations of the Research Data Alliance COVID-19 working group

Fostering global data sharing: highlighting the recommendations of the Research Data Alliance COVID-19 working group

Free Energy Calculations Reveal the Origin of Binding Preference for Aminoadamantane Blockers of Influenza A/M2TM Pore

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

Insights into the mechanism of the PIK3CA E545K activating mutation using MD simulations

Insights into the molecular basis of action of the AT1 antagonist losartan using a combined NMR spectroscopy and computational approach

Investigating the structure and dynamics of the PIK3CA wild-type and H1047R oncogenic mutant

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

Membrane partitioning of anionic, ligand-coated nanoparticles is accompanied by ligand snorkeling, local disordering, and cholesterol depletion

NanoCrystal: A web-based crystallographic tool for the construction of nanoparticles based on their crystal habit

Novel Directions in Free Energy Methods and Applications

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

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

Relative Binding Free Energy Calculations in Drug Discovery: Recent Advances and Practical Considerations

Rigorous Free Energy Simulations in Virtual Screening

Self-assembly of anionic, ligand-coated nanoparticles in lipid membranes

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

Structure-based virtual screening for drug discovery: principles, applications and recent advances.

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

Therapeutic Effects of an Anti-Myc Drug on Mouse Pancreatic Cancer

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.

Women in Computational Chemistry