El Khoury L - Search Results

1

Computationally driven discovery of SARS-CoV-2 M^pro inhibitors: from design to experimental validation.

El Khoury L, Jing Z, Cuzzolin A, Deplano A, Loco D, Sattarov B, Hédin F, Wendeborn S, Ho C, El Ahdab D, Jaffrelot Inizan T, Sturlese M, Sosic A, Volpiana M, Lugato A, Barone M, Gatto B, Macchia ML, Bellanda M, Battistutta R, Salata C, Kondratov I, Iminov R, Khairulin A, Mykhalonok Y, Pochepko A, Chashka-Ratushnyi V, Kos I, Moro S, Montes M, Ren P, Ponder JW, Lagardère L, Piquemal JP, Sabbadin D. El Khoury L, et al. Among authors: el ahdab d. Chem Sci. 2022 Feb 10;13(13):3674-3687. doi: 10.1039/d1sc05892d. eCollection 2022 Mar 30. Chem Sci. 2022. PMID: 35432906 Free PMC article.

2

Reconciling NMR Structures of the HIV-1 Nucleocapsid Protein NCp7 Using Extensive Polarizable Force Field Free-Energy Simulations.

El Khoury L, Célerse F, Lagardère L, Jolly LH, Derat E, Hobaika Z, Maroun RG, Ren P, Bouaziz S, Gresh N, Piquemal JP. El Khoury L, et al. J Chem Theory Comput. 2020 Apr 14;16(4):2013-2020. doi: 10.1021/acs.jctc.9b01204. Epub 2020 Mar 30. J Chem Theory Comput. 2020. PMID: 32178519 Free PMC article.

3

Quantum-Chemistry Based Design of Halobenzene Derivatives With Augmented Affinities for the HIV-1 Viral G₄/C₁₆ Base-Pair.

El Darazi P, El Khoury L, El Hage K, Maroun RG, Hobaika Z, Piquemal JP, Gresh N. El Darazi P, et al. Among authors: el khoury l, el hage k. Front Chem. 2020 Jun 19;8:440. doi: 10.3389/fchem.2020.00440. eCollection 2020. Front Chem. 2020. PMID: 32637391 Free PMC article.

4

Complexes of a Zn-metalloenzyme binding site with hydroxamate-containing ligands. A case for detailed benchmarkings of polarizable molecular mechanics/dynamics potentials when the experimental binding structure is unknown.

Gresh N, Perahia D, de Courcy B, Foret J, Roux C, El-Khoury L, Piquemal JP, Salmon L. Gresh N, et al. Among authors: el khoury l. J Comput Chem. 2016 Dec 15;37(32):2770-2782. doi: 10.1002/jcc.24503. Epub 2016 Oct 4. J Comput Chem. 2016. PMID: 27699809

5

Calibration of 1,2,4-Triazole-3-Thione, an Original Zn-Binding Group of Metallo-β-Lactamase Inhibitors. Validation of a Polarizable MM/MD Potential by Quantum Chemistry.

Kwapien K, Damergi M, Nader S, El Khoury L, Hobaika Z, Maroun RG, Piquemal JP, Gavara L, Berthomieu D, Hernandez JF, Gresh N. Kwapien K, et al. Among authors: el khoury l. J Phys Chem B. 2017 Jul 6;121(26):6295-6312. doi: 10.1021/acs.jpcb.7b01053. Epub 2017 Jun 22. J Phys Chem B. 2017. PMID: 28574718

6

The inhibition process of HIV-1 integrase by diketoacids molecules: Understanding the factors governing the better efficiency of dolutegravir.

El Khoury L, Piquemal JP, Fermandjian S, Maroun RG, Gresh N, Hobaika Z. El Khoury L, et al. Biochem Biophys Res Commun. 2017 Jul 1;488(3):433-438. doi: 10.1016/j.bbrc.2017.05.001. Epub 2017 May 3. Biochem Biophys Res Commun. 2017. PMID: 28478035

7

Importance of explicit smeared lone-pairs in anisotropic polarizable molecular mechanics. Torture track angular tests for exchange-repulsion and charge transfer contributions.

El Khoury L, Naseem-Khan S, Kwapien K, Hobaika Z, Maroun RG, Piquemal JP, Gresh N. El Khoury L, et al. J Comput Chem. 2017 Aug 15;38(22):1897-1920. doi: 10.1002/jcc.24830. Epub 2017 May 30. J Comput Chem. 2017. PMID: 28558168

8

Temperature artifacts in protein structures bias ligand-binding predictions.

Bradford SYC, El Khoury L, Ge Y, Osato M, Mobley DL, Fischer M. Bradford SYC, et al. Among authors: el khoury l. Chem Sci. 2021 Jul 13;12(34):11275-11293. doi: 10.1039/d1sc02751d. eCollection 2021 Sep 1. Chem Sci. 2021. PMID: 34667539 Free PMC article.

9

D3R Grand Challenge 4: ligand similarity and MM-GBSA-based pose prediction and affinity ranking for BACE-1 inhibitors.

Sasmal S, El Khoury L, Mobley DL. Sasmal S, et al. Among authors: el khoury l. J Comput Aided Mol Des. 2020 Feb;34(2):163-177. doi: 10.1007/s10822-019-00249-1. Epub 2019 Nov 28. J Comput Aided Mol Des. 2020. PMID: 31781990 Free PMC article.

10

SAMPL7 Host-Guest Challenge Overview: assessing the reliability of polarizable and non-polarizable methods for binding free energy calculations.

Amezcua M, El Khoury L, Mobley DL. Amezcua M, et al. Among authors: el khoury l. J Comput Aided Mol Des. 2021 Jan;35(1):1-35. doi: 10.1007/s10822-020-00363-5. Epub 2021 Jan 4. J Comput Aided Mol Des. 2021. PMID: 33392951 Free PMC article.

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