Gresh N[au] - Search Results

Year	Number of Results
1975	1
1980	3
1984	1
1985	2
1986	5
1987	4
1988	2
1989	4
1990	6
1991	2
1993	1
1994	3
1996	1
1998	2
1999	3
2002	1
2003	2
2004	3
2005	3
2006	2
2007	7
2008	2
2009	3
2010	7
2011	4
2012	2
2013	2
2014	8
2015	4
2016	2
2017	6
2018	1
2020	6
2021	4
2022	1

1

4-Amino-1,2,4-triazole-3-thione-derived Schiff bases as metallo-β-lactamase inhibitors.

Gavara L, Sevaille L, De Luca F, Mercuri P, Bebrone C, Feller G, Legru A, Cerboni G, Tanfoni S, Baud D, Cutolo G, Bestgen B, Chelini G, Verdirosa F, Sannio F, Pozzi C, Benvenuti M, Kwapien K, Fischer M, Becker K, Frère JM, Mangani S, Gresh N, Berthomieu D, Galleni M, Docquier JD, Hernandez JF. Gavara L, et al. Among authors: gresh n. Eur J Med Chem. 2020 Dec 15;208:112720. doi: 10.1016/j.ejmech.2020.112720. Epub 2020 Aug 20. Eur J Med Chem. 2020. PMID: 32937203

2

Major versus minor groove DNA binding of a bisarginylporphyrin hybrid molecule: a molecular mechanics investigation.

Gresh N, Perrée-Fauvet M. Gresh N, et al. J Comput Aided Mol Des. 1999 Mar;13(2):123-37. doi: 10.1023/a:1008033219724. J Comput Aided Mol Des. 1999. PMID: 10091119

3

Interfacial Water Many-Body Effects Drive Structural Dynamics and Allosteric Interactions in SARS-CoV-2 Main Protease Dimerization Interface.

El Ahdab D, Lagardère L, Inizan TJ, Célerse F, Liu C, Adjoua O, Jolly LH, Gresh N, Hobaika Z, Ren P, Maroun RG, Piquemal JP. El Ahdab D, et al. Among authors: gresh n. J Phys Chem Lett. 2021 Jul 8;12(26):6218-6226. doi: 10.1021/acs.jpclett.1c01460. Epub 2021 Jul 1. J Phys Chem Lett. 2021. PMID: 34196568 Free PMC article.

4

Assessment of SAPT and Supermolecular EDA Approaches for the Development of Separable and Polarizable Force Fields.

Naseem-Khan S, Gresh N, Misquitta AJ, Piquemal JP. Naseem-Khan S, et al. Among authors: gresh n. J Chem Theory Comput. 2021 May 11;17(5):2759-2774. doi: 10.1021/acs.jctc.0c01337. Epub 2021 Apr 20. J Chem Theory Comput. 2021. PMID: 33877844

5

4-(N-Alkyl- and -Acyl-amino)-1,2,4-triazole-3-thione Analogs as Metallo-β-Lactamase Inhibitors: Impact of 4-Linker on Potency and Spectrum of Inhibition.

Gavara L, Verdirosa F, Legru A, Mercuri PS, Nauton L, Sevaille L, Feller G, Berthomieu D, Sannio F, Marcoccia F, Tanfoni S, De Luca F, Gresh N, Galleni M, Docquier JD, Hernandez JF. Gavara L, et al. Among authors: gresh n. Biomolecules. 2020 Jul 23;10(8):1094. doi: 10.3390/biom10081094. Biomolecules. 2020. PMID: 32717907 Free PMC article.

6

Representation of Zn(II) complexes in polarizable molecular mechanics. Further refinements of the electrostatic and short-range contributions. Comparisons with parallel ab initio computations.

Gresh N, Piquemal JP, Krauss M. Gresh N, et al. J Comput Chem. 2005 Aug;26(11):1113-30. doi: 10.1002/jcc.20244. J Comput Chem. 2005. PMID: 15934064

7

Multimolecular complexes of the phosphodiester anion with Zn(II) or Mg(II) and water molecules-Preliminary validations of a polarizable potential by ab initio quantum chemistry.

Gresh N, Perahia D. Gresh N, et al. J Comput Chem. 2021 Jul 30;42(20):1430-1446. doi: 10.1002/jcc.26555. Epub 2021 Jun 8. J Comput Chem. 2021. PMID: 34101861

8

Intermolecular interactions of the extended recognition site of VIM-2 metallo-β-lactamase with 1,2,4-triazole-3-thione inhibitors. Validations of a polarizable molecular mechanics potential by ab initio QC.

Kwapien K, Gavara L, Docquier JD, Berthomieu D, Hernandez JF, Gresh N. Kwapien K, et al. Among authors: gresh n. J Comput Chem. 2021 Jan 15;42(2):86-106. doi: 10.1002/jcc.26437. Epub 2020 Nov 10. J Comput Chem. 2021. PMID: 33169865

9

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. Among authors: gresh n. 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.

10

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: gresh n. Front Chem. 2020 Jun 19;8:440. doi: 10.3389/fchem.2020.00440. eCollection 2020. Front Chem. 2020. PMID: 32637391 Free PMC article.

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