Piquemal JP - Search Results

1

Molecular Dynamics Simulations of Ionic Liquids and Electrolytes Using Polarizable Force Fields.

Bedrov D, Piquemal JP, Borodin O, MacKerell AD Jr, Roux B, Schröder C. Bedrov D, et al. Among authors: piquemal jp. Chem Rev. 2019 Jul 10;119(13):7940-7995. doi: 10.1021/acs.chemrev.8b00763. Epub 2019 May 29. Chem Rev. 2019. PMID: 31141351 Free PMC article. Review.

2

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.

3

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

4

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.

5

Scalable evaluation of polarization energy and associated forces in polarizable molecular dynamics: II. Toward 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. 2015 Jun 9;11(6):2589-99. doi: 10.1021/acs.jctc.5b00171. J Chem Theory Comput. 2015. PMID: 26575557

6

GEM*: A Molecular Electronic Density-Based Force Field for Molecular Dynamics Simulations.

Duke RE, Starovoytov ON, Piquemal JP, Cisneros GA. Duke RE, et al. Among authors: piquemal jp. J Chem Theory Comput. 2014 Apr 8;10(4):1361-5. doi: 10.1021/ct500050p. Epub 2014 Mar 3. J Chem Theory Comput. 2014. PMID: 26580355 Free PMC article.

7

Truncated Conjugate Gradient: An Optimal Strategy for the Analytical Evaluation of the Many-Body Polarization Energy and Forces in Molecular Simulations.

Aviat F, Levitt A, Stamm B, Maday Y, Ren P, Ponder JW, Lagardère L, Piquemal JP. Aviat F, et al. Among authors: piquemal jp. J Chem Theory Comput. 2017 Jan 10;13(1):180-190. doi: 10.1021/acs.jctc.6b00981. Epub 2016 Dec 8. J Chem Theory Comput. 2017. PMID: 28068773 Free PMC article.

8

Hybrid QM/MM Molecular Dynamics with AMOEBA Polarizable Embedding.

Loco D, Lagardère L, Caprasecca S, Lipparini F, Mennucci B, Piquemal JP. Loco D, et al. Among authors: piquemal jp. J Chem Theory Comput. 2017 Sep 12;13(9):4025-4033. doi: 10.1021/acs.jctc.7b00572. Epub 2017 Aug 14. J Chem Theory Comput. 2017. PMID: 28759205 Free article.

9

Preface: Special Topic: From Quantum Mechanics to Force Fields.

Piquemal JP, Jordan KD. Piquemal JP, et al. J Chem Phys. 2017 Oct 28;147(16):161401. doi: 10.1063/1.5008887. J Chem Phys. 2017. PMID: 29096449

10

The truncated conjugate gradient (TCG), a non-iterative/fixed-cost strategy for computing polarization in molecular dynamics: Fast evaluation of analytical forces.

Aviat F, Lagardère L, Piquemal JP. Aviat F, et al. Among authors: piquemal jp. J Chem Phys. 2017 Oct 28;147(16):161724. doi: 10.1063/1.4985911. J Chem Phys. 2017. PMID: 29096518

Save citations to file

Email citations

Send citations to clipboard

Add to Collections

Add to My Bibliography

Create a file for external citation management software

Your saved search

Your RSS Feed

My NCBI Filters

Text availability

Article attribute

Article type

Publication date

145 results

Search Page