| JEAN-PHILIP PIQUEMAL - PERSONAL PAGE
Simulations of Large-size Systems: HPC Methodologies for Biomolecular,
Materials and Energy Applications.
Full Professor (PR1), Department of Chemistry, Sorbonne Université, UPMC
Junior Member of the Institut Universitaire de France (IUF)
Research Adjunct Professor, Department of Biomedical Engineering, The University of Texas at Austin
-Member of the Laboratory of Theoretical Chemistry , (LCT, UMR 7616, UPMC/CNRS)
- Director of the Institut Parisien de Chimie
Physique et Théorique, (IP2CT, FR 2622, UPMC/CNRS)
- coordinator of the Quantum
interpretative techniques and multiscale modelling"
research axis (axe II) of LCT
- Team leader of the Numerical Sciences for Chemistry -SNChem interdisciplinary research team at ISCD, Sorbonne Universités.
Laboratoire de Chimie Théorique,
Université, UMR 7616 CNRS,
Faculté de Chimie, CC 137, Campus de
Jussieu, Barre 12-13 4ème étage,
4, place Jussieu, 75252 Paris Cedex 05 (France)
Phone : +33/144272504 ;
Fax : +33/144274117
E-mail: jpp at lct.jussieu.fr or jean-philip.piquemal at upmc.fr
Twitter account: jppiquem
(03/2017): My CNRS Infiniti project has been funded with A. Carbone, Y. Maday, J. F. Dufrêche and P. Fortin: Exascale scalability for polarizable simulations!!!!
- October 23 2017: TINKER-HP, the massively parallel version of the Tinker sofwtare is available for download!!
- October 1st 2017: the tinkertools.org portal is open.
- September 2017: the Tinker-OpenMM paper is online:
Tinker-OpenMM : Absolute and Relative Alchemical Free Energies using AMOEBA on GPUs.
M. Harger, D. Li, Z. Wang, K. Dalby, L. Lagardere, J.-P. Piquemal, J. Ponder, P. Ren, J. Comput. Chem., 2017, online
- April 2017: Twitter account for Tinker launched: updated news!!!
- April 11th 2016: the Tinker-HP's website is launched ;)! Tinker-HP is a massively parallel package dedicated to polarizable molecular dynamics.
- March 2017: Tinker 8 is launched
- March 2017: Tinker-OpenMM is launched, a Tinker code for GPUs!!!
- January 2016: the ddCosmo's website is launched: check it out ;). dd-Cosmo is a scalable polarizable solvation continuum model.
- March 2017: I am organizing the 1st Tinker developers meeting at Washington University in Saint-Louis (USA)with Jay Ponder and Pengyu Ren (March 16-18 2017)
- Jully 2016: I am organizing a TSRC meeting with Ken Jordan: Many-Body Interactions: From Quantum Mechanics to Force Fields, Telluride, CO, USA, on Jully 11, 2016 to Jully 16, 2016.
- April 2016: I am organizing a CECAM meeting with J. Essex, Tom Simonson and R. Bradshaw: Beyond point charges: novel electrostatic developments in force fields at CECAM-HQ-EPFL, Lausanne, Switzerland, on April 4, 2016 to April 7, 2016 .
JOURNAL COVERS AND SPECIAL ISSUE
- September 2016: a special issue of PCCP is coming:
Insights from advanced methods in molecular dynamics
. I guest-edited it with G. Andres Cisneros (Wayne State University), Haiyan Liu (University of Science & Technology of China) and Pengyu Ren (University of Texas at Austin).
- April 30th 2016: Cover of the Journal of Computational Chemistry with Andres Cisneros' group :
LICHEM: A QM/MM Program for Simulations with Multipolar and Polarizable Force Fields.
E. G. Kratz, A. R. Walker, L. Lagardère, F. Lipparini, J.-P. Piquemal and G. A. Cisneros, J. Comput. Chem., 2016, 37(11), 1019-1029 (COVER)
-February 2016: Cover of the Journal of Computational Chemistry for Christophe's paper:
Scalable improvement of SPME multipolar electrostatics in anisotropic polarizable molecular mechanics using a general short-range penetration correction up to quadrupoles
Christophe Narth, Louis Lagardère, Etienne Polack, Nohad Gresh, Qintao Wang, R. Bell, David, Joshua Rackers, Jay W. Ponder, Pengyu Y. Ren, Jean-Philip Piquemal ,J. Comput. Chem., 2016, 37(5), 494-506 (COVER)
NEWS about the Tinker softwares on Twitter: