Z
Zoe Cournia
Researcher at Academy of Athens
Publications - 71
Citations - 2904
Zoe Cournia is an academic researcher from Academy of Athens. The author has contributed to research in topics: Lipid bilayer & Membrane. The author has an hindex of 25, co-authored 61 publications receiving 2109 citations. Previous affiliations of Zoe Cournia include Interdisciplinary Center for Scientific Computing & Columbia University Medical Center.
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Structure-based virtual screening for drug discovery: principles, applications and recent advances.
TL;DR: The principles and applications of Virtual Screening (VS) within the context of SBDD are examined and different procedures ranging from the initial stages of the process that include receptor and library pre-processing, to docking, scoring and post-processing of topscoring hits are examined.
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Relative Binding Free Energy Calculations in Drug Discovery: Recent Advances and Practical Considerations
TL;DR: An overview of current RBFE implementations, highlighting recent advances and remaining challenges, along with examples that emphasize practical considerations for obtaining reliable RBFE results is presented, with a focus on real-world drug discovery applications.
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Membrane Protein Structure, Function, and Dynamics: a Perspective from Experiments and Theory
Zoe Cournia,Toby W. Allen,Toby W. Allen,Ioan Andricioaei,Bruno Antonny,Daniel Baum,Grace Brannigan,Nicolae-Viorel Buchete,Jason Deckman,Lucie Delemotte,Coral del Val,Ran Friedman,Paraskevi Gkeka,Hans-Christian Hege,Jérôme Hénin,Marina A. Kasimova,Marina A. Kasimova,Antonios Kolocouris,Michael L. Klein,Syma Khalid,M. Joanne Lemieux,Norbert Lindow,Mahua Roy,Jana Selent,Mounir Tarek,Mounir Tarek,Florentina Tofoleanu,Stefano Vanni,Sinisa Urban,David J. Wales,Jeremy C. Smith,Ana-Nicoleta Bondar +31 more
TL;DR: Current studies in computational and experimental membrane protein biophysics are presented, and how they address outstanding challenges in understanding the complex environmental effects on the structure, function, and dynamics of membrane proteins are shown.
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Differential effects of cholesterol, ergosterol and lanosterol on a dipalmitoyl phosphatidylcholine membrane: a molecular dynamics simulation study.
TL;DR: Why ergosterol is the most efficient of the three sterols at promoting the liquid-ordered phase and lipid domain formation is explained and may also furnish part of the explanation as to why cholesterol is evolutionarily preferred over lanosterol in higher-vertebrate plasma membranes.
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Discovery of human macrophage migration inhibitory factor (MIF)-CD74 antagonists via virtual screening.
TL;DR: Inhibition of MIF tautomerase activity was established for many of the compounds with IC(50) values as low as 0.5 microM; Michaelis-Menten analysis was performed for two cases and confirmed the competitive inhibition.