Piquemal JP - Search Results

1

Polarizable water networks in ligand-metalloprotein recognition. Impact on the relative complexation energies of Zn-dependent phosphomannose isomerase with D-mannose 6-phosphate surrogates.

Gresh N, de Courcy B, Piquemal JP, Foret J, Courtiol-Legourd S, Salmon L. Gresh N, et al. Among authors: piquemal jp. J Phys Chem B. 2011 Jun 30;115(25):8304-16. doi: 10.1021/jp2024654. Epub 2011 Jun 8. J Phys Chem B. 2011. PMID: 21650197

2

Inclusion of the ligand field contribution in a polarizable molecular mechanics: SIBFA-LF.

Piquemal JP, Williams-Hubbard B, Fey N, Deeth RJ, Gresh N, Giessner-Prettre C. Piquemal JP, et al. J Comput Chem. 2003 Dec;24(16):1963-70. doi: 10.1002/jcc.10354. J Comput Chem. 2003. PMID: 14531050

3

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. Among authors: piquemal jp. J Comput Chem. 2005 Aug;26(11):1113-30. doi: 10.1002/jcc.20244. J Comput Chem. 2005. PMID: 15934064

4

Complexes of thiomandelate and captopril mercaptocarboxylate inhibitors to metallo-beta-lactamase by polarizable molecular mechanics. Validation on model binding sites by quantum chemistry.

Antony J, Piquemal JP, Gresh N. Antony J, et al. Among authors: piquemal jp. J Comput Chem. 2005 Aug;26(11):1131-47. doi: 10.1002/jcc.20245. J Comput Chem. 2005. PMID: 15937993

5

Towards a force field based on density fitting.

Piquemal JP, Cisneros GA, Reinhardt P, Gresh N, Darden TA. Piquemal JP, et al. J Chem Phys. 2006 Mar 14;124(10):104101. doi: 10.1063/1.2173256. J Chem Phys. 2006. PMID: 16542062 Free PMC article.

6

Binding of 5-phospho-D-arabinonohydroxamate and 5-phospho-D-arabinonate inhibitors to zinc phosphomannose isomerase from Candida albicans studied by polarizable molecular mechanics and quantum mechanics.

Roux C, Gresh N, Perera LE, Piquemal JP, Salmon L. Roux C, et al. Among authors: piquemal jp. J Comput Chem. 2007 Apr 15;28(5):938-57. doi: 10.1002/jcc.20586. J Comput Chem. 2007. PMID: 17253648

7

Key role of the polarization anisotropy of water in modeling classical polarizable force fields.

Piquemal JP, Chelli R, Procacci P, Gresh N. Piquemal JP, et al. J Phys Chem A. 2007 Aug 23;111(33):8170-6. doi: 10.1021/jp072687g. Epub 2007 Aug 1. J Phys Chem A. 2007. PMID: 17665882

8

Specificity of acyl transfer from 2-mercaptobenzamide thioesters to the HIV-1 nucleocapsid protein.

Miller Jenkins LM, Hara T, Durell SR, Hayashi R, Inman JK, Piquemal JP, Gresh N, Appella E. Miller Jenkins LM, et al. Among authors: piquemal jp. J Am Chem Soc. 2007 Sep 12;129(36):11067-78. doi: 10.1021/ja071254o. Epub 2007 Aug 18. J Am Chem Soc. 2007. PMID: 17705474

9

Anisotropic, Polarizable Molecular Mechanics Studies of Inter- and Intramolecular Interactions and Ligand-Macromolecule Complexes. A Bottom-Up Strategy.

Gresh N, Cisneros GA, Darden TA, Piquemal JP. Gresh N, et al. Among authors: piquemal jp. J Chem Theory Comput. 2007 Nov;3(6):1960-1986. doi: 10.1021/ct700134r. J Chem Theory Comput. 2007. PMID: 18978934 Free PMC article.

10

Synthesis and evaluation of non-hydrolyzable D-mannose 6-phosphate surrogates reveal 6-deoxy-6-dicarboxymethyl-D-mannose as a new strong inhibitor of phosphomannose isomerases.

Foret J, de Courcy B, Gresh N, Piquemal JP, Salmon L. Foret J, et al. Among authors: piquemal jp. Bioorg Med Chem. 2009 Oct 15;17(20):7100-7. doi: 10.1016/j.bmc.2009.09.005. Epub 2009 Sep 6. Bioorg Med Chem. 2009. PMID: 19783448

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