Piquemal JP - Search Results

1

Polarizable Force Fields for Biomolecular Simulations: Recent Advances and Applications.

Jing Z, Liu C, Cheng SY, Qi R, Walker BD, Piquemal JP, Ren P. Jing Z, et al. Among authors: piquemal jp. Annu Rev Biophys. 2019 May 6;48:371-394. doi: 10.1146/annurev-biophys-070317-033349. Epub 2019 Mar 27. Annu Rev Biophys. 2019. PMID: 30916997 Free PMC article. Review.

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

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.

4

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.

5

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.

6

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

7

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

8

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.

9

Scalable Evaluation of Polarization Energy and Associated Forces in Polarizable Molecular Dynamics: II.Towards Massively Parallel Computations using Smooth Particle Mesh Ewald.

Lagardère L, Lipparini F, Polack É, Stamm B, Cancès É, Schnieders M, Ren P, Maday Y, Piquemal JP. Lagardère L, et al. Among authors: piquemal jp. J Chem Theory Comput. 2014 Feb 28;10(4):1638-1651. doi: 10.1021/ct401096t. J Chem Theory Comput. 2014. PMID: 26512230 Free PMC article.

10

Polarizable molecular dynamics in a polarizable continuum solvent.

Lipparini F, Lagardère L, Raynaud C, Stamm B, Cancès E, Mennucci B, Schnieders M, Ren P, Maday Y, Piquemal JP. Lipparini F, et al. Among authors: piquemal jp. J Chem Theory Comput. 2015 Feb 10;11(2):623-34. doi: 10.1021/ct500998q. J Chem Theory Comput. 2015. PMID: 26516318 Free PMC article.

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