Piquemal JP - Search Results

1

Substituent-modulated affinities of halobenzene derivatives to the HIV-1 integrase recognition site. Analyses of the interaction energies by parallel quantum chemical and polarizable molecular mechanics.

El Hage K, Piquemal JP, Hobaika Z, Maroun RG, Gresh N. El Hage K, et al. Among authors: piquemal jp. J Phys Chem A. 2014 Oct 16;118(41):9772-82. doi: 10.1021/jp5079899. Epub 2014 Oct 6. J Phys Chem A. 2014. PMID: 25230384

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

Quantum mechanics/molecular mechanics electrostatic embedding with continuous and discrete functions.

Cisneros GA, Piquemal JP, Darden TA. Cisneros GA, et al. Among authors: piquemal jp. J Phys Chem B. 2006 Jul 20;110(28):13682-4. doi: 10.1021/jp062768x. J Phys Chem B. 2006. PMID: 16836309 Free PMC article.

7

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

8

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

9

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

10

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.

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