Format
Sort by
Items per page

Send to

Choose Destination

Search results

Items: 30

1.

A Celebration of Women in Computational Chemistry.

Wahab HA, Amaro RE, Cournia Z.

J Chem Inf Model. 2019 May 28;59(5):1683-1692. doi: 10.1021/acs.jcim.9b00368. No abstract available.

PMID:
31132853
2.

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

Chatzigoulas A, Karathanou K, Dellis D, Cournia Z.

J Chem Inf Model. 2019 Apr 22;59(4):1681. doi: 10.1021/acs.jcim.9b00251. Epub 2019 Apr 1. No abstract available.

PMID:
30933521
3.

Phase Diagram of a Stratum Corneum Lipid Mixture.

Podewitz M, Wang Y, Gkeka P, von Grafenstein S, Liedl KR, Cournia Z.

J Phys Chem B. 2018 Nov 21;122(46):10505-10521. doi: 10.1021/acs.jpcb.8b07200. Epub 2018 Nov 8.

PMID:
30351111
4.

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

Chatzigoulas A, Karathanou K, Dellis D, Cournia Z.

J Chem Inf Model. 2018 Dec 24;58(12):2380-2386. doi: 10.1021/acs.jcim.8b00269. Epub 2018 Dec 13. Erratum in: J Chem Inf Model. 2019 Apr 22;59(4):1681.

PMID:
30351055
5.

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

Leontiadou H, Galdadas I, Athanasiou C, Cournia Z.

Sci Rep. 2018 Oct 19;8(1):15544. doi: 10.1038/s41598-018-27044-6.

6.

Women in Computational Chemistry.

Wahab HA, Amaro RE, Cournia Z.

J Chem Inf Model. 2018 Nov 26;58(11):2175-2177. doi: 10.1021/acs.jcim.8b00642. Epub 2018 Oct 2. No abstract available.

PMID:
30277769
7.

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

Tremi I, Anagnostopoulos D, Spyratou E, Gkeka P, Georgakilas AG, Chatgilialoglu C, Cournia Z.

J Membr Biol. 2018 Jun;251(3):475-489. doi: 10.1007/s00232-018-0029-8. Epub 2018 Apr 2.

PMID:
29610947
8.

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

Cournia Z, Allen B, Sherman W.

J Chem Inf Model. 2017 Dec 26;57(12):2911-2937. doi: 10.1021/acs.jcim.7b00564. Epub 2017 Dec 15.

9.

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.

Athanasiou C, Vasilakaki S, Dellis D, Cournia Z.

J Comput Aided Mol Des. 2018 Jan;32(1):21-44. doi: 10.1007/s10822-017-0075-9. Epub 2017 Nov 8.

PMID:
29119352
10.

Magnetic nanoparticles coated with polyarabic acid demonstrate enhanced drug delivery and imaging properties for cancer theranostic applications.

Patitsa M, Karathanou K, Kanaki Z, Tzioga L, Pippa N, Demetzos C, Verganelakis DA, Cournia Z, Klinakis A.

Sci Rep. 2017 Apr 10;7(1):775. doi: 10.1038/s41598-017-00836-y.

11.

Nurr1:RXRα heterodimer activation as monotherapy for Parkinson's disease.

Spathis AD, Asvos X, Ziavra D, Karampelas T, Topouzis S, Cournia Z, Qing X, Alexakos P, Smits LM, Dalla C, Rideout HJ, Schwamborn JC, Tamvakopoulos C, Fokas D, Vassilatis DK.

Proc Natl Acad Sci U S A. 2017 Apr 11;114(15):3999-4004. doi: 10.1073/pnas.1616874114. Epub 2017 Mar 27.

12.

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

Angelikopoulos P, Sarkisov L, Cournia Z, Gkeka P.

Nanoscale. 2017 Jan 19;9(3):1040-1048. doi: 10.1039/c6nr05853a.

PMID:
27740657
13.

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

Mansha M, Kumari UU, Cournia Z, Ullah N.

Eur J Med Chem. 2016 Nov 29;124:666-676. doi: 10.1016/j.ejmech.2016.09.002. Epub 2016 Sep 3.

PMID:
27620969
14.

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

Wang Y, Gkeka P, Fuchs JE, Liedl KR, Cournia Z.

Biochim Biophys Acta. 2016 Nov;1858(11):2846-2857. doi: 10.1016/j.bbamem.2016.08.005. Epub 2016 Aug 13.

15.

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

Ioannidis H, Drakopoulos A, Tzitzoglaki C, Homeyer N, Kolarov F, Gkeka P, Freudenberger K, Liolios C, Gauglitz G, Cournia Z, Gohlke H, Kolocouris A.

J Chem Inf Model. 2016 May 23;56(5):862-76. doi: 10.1021/acs.jcim.6b00079. Epub 2016 May 9.

PMID:
27105206
16.

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

Cournia Z, Allen TW, Andricioaei I, Antonny B, Baum D, Brannigan G, Buchete NV, Deckman JT, Delemotte L, Del Val C, Friedman R, Gkeka P, Hege HC, Hénin J, Kasimova MA, Kolocouris A, Klein ML, Khalid S, Lemieux MJ, Lindow N, Roy M, Selent J, Tarek M, Tofoleanu F, Vanni S, Urban S, Wales DJ, Smith JC, Bondar AN.

J Membr Biol. 2015 Aug;248(4):611-40. doi: 10.1007/s00232-015-9802-0. Epub 2015 Jun 11. Review.

17.

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

Gkeka P, Angelikopoulos P, Sarkisov L, Cournia Z.

PLoS Comput Biol. 2014 Dec 4;10(12):e1003917. doi: 10.1371/journal.pcbi.1003917. eCollection 2014 Dec. Erratum in: PLoS Comput Biol. 2016 Feb;12(2):e1004769.

18.

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

Gkeka P, Evangelidis T, Pavlaki M, Lazani V, Christoforidis S, Agianian B, Cournia Z.

PLoS Comput Biol. 2014 Oct 23;10(10):e1003895. doi: 10.1371/journal.pcbi.1003895. eCollection 2014 Oct.

19.

Therapeutic effects of an anti-Myc drug on mouse pancreatic cancer.

Stellas D, Szabolcs M, Koul S, Li Z, Polyzos A, Anagnostopoulos C, Cournia Z, Tamvakopoulos C, Klinakis A, Efstratiadis A.

J Natl Cancer Inst. 2014 Oct 11;106(12). pii: dju320. doi: 10.1093/jnci/dju320. Print 2014 Dec.

PMID:
25306215
20.

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

Gkeka P, Papafotika A, Christoforidis S, Cournia Z.

J Phys Chem B. 2015 Jan 22;119(3):1002-16. doi: 10.1021/jp506423e. Epub 2014 Dec 3.

PMID:
25299356
21.

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

Lionta E, Spyrou G, Vassilatis DK, Cournia Z.

Curr Top Med Chem. 2014;14(16):1923-38. Review.

22.

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

Zervou M, Cournia Z, Potamitis C, Patargias G, Durdagi S, Grdadolnik SG, Mavromoustakos T.

Biochim Biophys Acta. 2014 Mar;1838(3):1031-46. doi: 10.1016/j.bbamem.2013.12.012. Epub 2013 Dec 27.

23.

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

Gkeka P, Eleftheratos S, Kolocouris A, Cournia Z.

J Chem Theory Comput. 2013 Feb 12;9(2):1272-81. doi: 10.1021/ct300899n. Epub 2013 Jan 3.

PMID:
26588768
24.

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

Athanasiadis E, Cournia Z, Spyrou G.

Bioinformatics. 2012 Nov 15;28(22):3002-3. doi: 10.1093/bioinformatics/bts551. Epub 2012 Sep 8.

PMID:
22962344
25.

Structural characterization and computer-aided optimization of a small-molecule inhibitor of the Arp2/3 complex, a key regulator of the actin cytoskeleton.

Baggett AW, Cournia Z, Han MS, Patargias G, Glass AC, Liu SY, Nolen BJ.

ChemMedChem. 2012 Jul;7(7):1286-94. doi: 10.1002/cmdc.201200104. Epub 2012 May 23.

26.

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

Hare AA, Leng L, Gandavadi S, Du X, Cournia Z, Bucala R, Jorgensen WL.

Bioorg Med Chem Lett. 2010 Oct 1;20(19):5811-4. doi: 10.1016/j.bmcl.2010.07.129. Epub 2010 Aug 3.

27.

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

Cournia Z, Leng L, Gandavadi S, Du X, Bucala R, Jorgensen WL.

J Med Chem. 2009 Jan 22;52(2):416-24. doi: 10.1021/jm801100v.

28.

Force-field development and molecular dynamics simulations of ferrocene-peptide conjugates as a scaffold for hydrogenase mimics.

de Hatten X, Cournia Z, Huc I, Smith JC, Metzler-Nolte N.

Chemistry. 2007;13(29):8139-52.

PMID:
17763506
29.
30.

A molecular mechanics force field for biologically important sterols.

Cournia Z, Smith JC, Ullmann GM.

J Comput Chem. 2005 Oct;26(13):1383-99.

PMID:
16028234

Supplemental Content

Loading ...
Support Center