Piquemal JP - Search Results

1

General Model for Treating Short-Range Electrostatic Penetration in a Molecular Mechanics Force Field.

Wang Q, Rackers JA, He C, Qi R, Narth C, Lagardere L, Gresh N, Ponder JW, Piquemal JP, Ren P. Wang Q, et al. Among authors: piquemal jp. J Chem Theory Comput. 2015 Jun 9;11(6):2609-2618. doi: 10.1021/acs.jctc.5b00267. Epub 2015 Apr 28. J Chem Theory Comput. 2015. PMID: 26413036 Free PMC article.

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

Towards accurate solvation dynamics of divalent cations in water using the polarizable amoeba force field: From energetics to structure.

Piquemal JP, Perera L, Cisneros GA, Ren P, Pedersen LG, Darden TA. Piquemal JP, et al. J Chem Phys. 2006 Aug 7;125(5):054511. doi: 10.1063/1.2234774. J Chem Phys. 2006. PMID: 16942230

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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