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Jean-Philip Piquemal
Jean-Philip Piquemal
Distinguished Professor of Theoretical Chemistry, Sorbonne Université
Bestätigte E-Mail-Adresse bei sorbonne-universite.fr - Startseite
Titel
Zitiert von
Zitiert von
Jahr
NCIPLOT: A Program for Plotting Noncovalent Interaction Regions
J Contreras-García, ER Johnson, S Keinan, R Chaudret, JP Piquemal, ...
Journal of Chemical Theory and Computation 7 (3), 625-632, 2011
32582011
TINKER: Software tools for molecular design
JW Ponder, P Ren, JP Piquemal
Washington University, Saint Louis, MO/University of Texas at Austin …, 2004
1132*2004
Tinker 8: Software Tools for Molecular Design
JA Rackers, Z Wang, C Lu, ML Laury, L Lagardère, MJ Schnieders, ...
J. Chem. Theory. Comput. 14 (10), 5273–5289, 2018
5252018
Molecular Dynamics Simulations of Ionic Liquids and Electrolytes Using Polarizable Force Fields
D Bedrov, JP Piquemal, O Borodin, AD MacKerell Jr, B Roux, Schröder, ...
Chemical Reviews 119 (13), 7940-7995, 2019
4832019
Are bond critical points really critical for hydrogen bonding?
JR Lane, J Contreras-Garcia, JP Piquemal, BJ Miller, HG Kjaergaar
Journal of Chemical Theory and Computation 9 (8), 3263–3266, 2013
4702013
Anisotropic, polarizable molecular mechanics studies of inter-and intramolecular interactions and ligand-macromolecule complexes. a bottom-up strategy
N Gresh, GA Cisneros, TA Darden, JP Piquemal
Journal of chemical theory and computation 3 (6), 1960-1986, 2007
4072007
Polarizable force fields for biomolecular simulations: Recent advances and applications
Z Jing, C Liu, S Cheng, R Qi, B Walker, JP Piquemal, P Ren
Annual Review of Biophysics 48, 371-394, 2019
3402019
Independent Gradient Model: a new approach for probing strong and weak interactions in molecules from wave function calculations
C Lefebvre, H Khartabil, JC Boisson, J Contreras-Garcia, JP Piquemal, ...
ChemPhysChem 19 (6), 724-735, 2018
2942018
Towards accurate solvation dynamics of divalent cations in water using the polarizable amoeba force field: From energetics to structure
JP Piquemal, L Perera, GA Cisneros, P Ren, LG Pedersen, TA Darden
The Journal of chemical physics 125 (5), 2006
2362006
AMOEBA Polarizable Atomic Multipole Force Field for Nucleic Acids
C Zhang, C Lu, Z Jing, C Wu, JP Piquemal, JW Ponder, P Ren
Journal of Chemical Theory and Computation 14 (4), 2084–2108, 2018
2272018
Towards a force field based on density fitting
JP Piquemal, GA Cisneros, P Reinhardt, N Gresh, TA Darden
The Journal of chemical physics 124, 104101, 2006
2272006
Tinker-HP: a Massively Parallel Molecular Dynamics Package for Multiscale Simulations of Large Complex Systems with Advanced Point Dipole Polarizable Force Fields
L Lagardère, LH Jolly, F Lipparini, F Aviat, Stamm, ZF Jing, M Harger, ...
Chemical Science 9, 956-972, 2018
2052018
NCIPLOT4: fast, robust and quantitative analysis of noncovalent interactions .
R Boto, F Peccati, R Laplaza, C Quan, A Carbone, JP Piquemal, Y Maday, ...
Journal of Chemical Theory and Computation 16 (7), 4150–4158, 2020
1882020
Polarizable molecular dynamics simulation of Zn (II) in water using the AMOEBA force field
JC Wu, JP Piquemal, R Chaudret, P Reinhardt, P Ren
Journal of chemical theory and computation 6 (7), 2059-2070, 2010
1862010
Unravelling Non Covalent Interactions within Flexible Biomolecules: from electron density topology to gas phase spectroscopy
R Chaudret, B de Courcy, J Contreras-Garcia, E Gloaguen, ...
Phys. Chem. Chem. Phys. 16, 9876-9891, 2014
1762014
A QM/MM approach using the AMOEBA polarizable embedding: from ground state energies to electronic excitations
D Loco, E Polack, S Caprasecca, L Lagardère, F Lipparini, JP Piquemal, ...
Journal of Chemical Theory and Computation 12 (8), 3654–3661, 2016
1732016
Improved formulas for the calculation of the electrostatic contribution to the intermolecular interaction energy from multipolar expansion of the electronic distribution
JP Piquemal, N Gresh, C Giessner-Prettre
The Journal of Physical Chemistry A 107 (48), 10353-10359, 2003
1612003
Interpretation of the reduced density gradient
RA Boto, J Contreras-García, J Tierny, JP Piquemal
Molecular Physics 114 (7-8), 1406-1414, 2016
1512016
A New Way for Probing Bond Strength
J Klein, H Khartabil, JC Boisson, J Contreras-Garcia, JP Piquemal, ...
J. Phys. Chem. A 124 (9), 1850–1860, 2020
1432020
Modeling structural coordination and ligand binding in zinc proteins with a polarizable potential
J Zhang, W Yang, JP Piquemal, P Ren
Journal of chemical theory and computation 8 (4), 1314-1324, 2012
1262012
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