Piquemal JP - Search Results

1

An optimized charge penetration model for use with the AMOEBA force field.

Rackers JA, Wang Q, Liu C, Piquemal JP, Ren P, Ponder JW. Rackers JA, et al. Among authors: piquemal jp. Phys Chem Chem Phys. 2016 Dec 21;19(1):276-291. doi: 10.1039/c6cp06017j. Phys Chem Chem Phys. 2016. PMID: 27901142 Free PMC article.

2

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

3

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

4

Polarizable molecular dynamics simulation of Zn(II) in water using the AMOEBA force field.

Wu JC, Piquemal JP, Chaudret R, Reinhardt P, Ren P. Wu JC, et al. Among authors: piquemal jp. J Chem Theory Comput. 2010 Jul 13;6(7):2059-2070. doi: 10.1021/ct100091j. J Chem Theory Comput. 2010. PMID: 21116445 Free PMC article.

5

Correlation between electron localization and metal ion mutagenicity in DNA synthesis from QM/MM calculations.

Chaudret R, Piquemal JP, Cisneros GA. Chaudret R, et al. Among authors: piquemal jp. Phys Chem Chem Phys. 2011 Jun 21;13(23):11239-47. doi: 10.1039/c0cp02550j. Epub 2011 May 13. Phys Chem Chem Phys. 2011. PMID: 21566841

6

Modeling Structural Coordination and Ligand Binding in Zinc Proteins with a Polarizable Potential.

Zhang J, Yang W, Piquemal JP, Ren P. Zhang J, et al. Among authors: piquemal jp. J Chem Theory Comput. 2012 Apr 10;8(4):1314-1324. doi: 10.1021/ct200812y. Epub 2012 Jan 2. J Chem Theory Comput. 2012. PMID: 22754403 Free PMC article.

7

Modeling organochlorine compounds and the σ-hole effect using a polarizable multipole force field.

Mu X, Wang Q, Wang LP, Fried SD, Piquemal JP, Dalby KN, Ren P. Mu X, et al. Among authors: piquemal jp. J Phys Chem B. 2014 Jun 19;118(24):6456-65. doi: 10.1021/jp411671a. Epub 2014 Feb 20. J Phys Chem B. 2014. PMID: 24484473 Free PMC article.

8

S/G-1: an ab initio force-field blending frozen Hermite Gaussian densities and distributed multipoles. Proof of concept and first applications to metal cations.

Chaudret R, Gresh N, Narth C, Lagardère L, Darden TA, Cisneros GA, Piquemal JP. Chaudret R, et al. Among authors: piquemal jp. J Phys Chem A. 2014 Sep 4;118(35):7598-612. doi: 10.1021/jp5051657. Epub 2014 Jun 19. J Phys Chem A. 2014. PMID: 24878003

9

Hydration Gibbs free energies of open and closed shell trivalent lanthanide and actinide cations from polarizable molecular dynamics.

Marjolin A, Gourlaouen C, Clavaguéra C, Ren PY, Piquemal JP, Dognon JP. Marjolin A, et al. Among authors: piquemal jp. J Mol Model. 2014 Oct;20(10):2471. doi: 10.1007/s00894-014-2471-6. Epub 2014 Oct 9. J Mol Model. 2014. PMID: 25296890

10

Stacked and H-Bonded Cytosine Dimers. Analysis of the Intermolecular Interaction Energies by Parallel Quantum Chemistry and Polarizable Molecular Mechanics.

Gresh N, Sponer JE, Devereux M, Gkionis K, de Courcy B, Piquemal JP, Sponer J. Gresh N, et al. Among authors: piquemal jp. J Phys Chem B. 2015 Jul 30;119(30):9477-95. doi: 10.1021/acs.jpcb.5b01695. Epub 2015 Jul 20. J Phys Chem B. 2015. PMID: 26119247

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