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JEAN-PHILIP PIQUEMAL - PERSONAL PAGE
| Multi-scale Quantum
Methods for Large-size systems: Methodological Developments for Biology,
Environment and Energy Applications. |
Professor at UPMC, Sorbonne Université
Director of IP2CT (Institut Parisien de Chimie Physique et Théorique, FR 2622, UPMC/CNRS)
Contact:
Laboratoire de Chimie Théorique,
UPMC, Sorbonne 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
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Development of next generation polarizable molecular dynamics.
Contact me for details.
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| ->Research Interests<- |
Multi-scale Quantum Modelling of the Structure, Reactivy and Spectroscopy of
large-size complex systems : Bioinorganic
and Heavy Metals Quantum Chemistry.
- Electronic Structure Methods: treatment of Electronic Correlation and
Relativity,
- Quantum Interpretative Techniques: Topological Analyses of Electron Localization Functions (ELF,
EPLF, NCI
) and Intermolecular Energy Decomposition Analyses.
- Hybrid QM/MM & QM/MD approaches,
- Linear scalling methods
Bottom-up Design of Next Generation Polarizable Force
Fields Grounded on Quantum Mechanics for molecular dynamics simulations of
realistic systems: from
Proteins & Metalloproteins to
heavy
metal complexes.
- Distributed Multipoles based polarizable force fields :
SIBFA
(Sum of Interactions Between Fragments Ab initio computed) and AMOEBA.
- Electron Density (Gaussian Electrostatics) based polarizable force field :
GEM
(Gaussian Electrostatic Model).
Applications Keywords: Metals' Selectivity in Complex Systems,
Toxicology, Molecular Recognition and De Novo Drug Design, Enzymatic Catalysis,
Water in Biology.
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Jean-Philip PIQUEMAL-UPMC, Sorbonne Universités-
Laboratoire de Chimie Théorique-
, UMR 7616 CNRS, Case Courier 137-
Campus de Jussieu, Barre 12-13, 4ème étage,
4, place Jussieu, 75252 Paris Cedex 05 (France)
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