Jean-Philip Piquemal

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Coauteurs

Nohad GreshCNRSAdresse e-mail validée de lct.jussieu.fr
Louis LagardèreSorbonne UniversitéAdresse e-mail validée de sorbonne-universite.fr
Pengyu RenDepartment of Biomedical Engineering, The University of Texas at AustinAdresse e-mail validée de mail.utexas.edu
G Andrés CisnerosUniversity of Texas at DallasAdresse e-mail validée de utdallas.edu
Julia Contreras-GarcíaCNRS & Sorbonne UniversitéAdresse e-mail validée de lct.jussieu.fr
Robin ChaudretSchrödingerAdresse e-mail validée de schrodinger.com
Jay PonderDepartment of Chemistry, Washington UniversityAdresse e-mail validée de dasher.wustl.edu
Olivier PARISELAdresse e-mail validée de lct.jussieu.fr
madayProfesseur de mathématiques appliquées, Université Pierre et Marie Curie, Laboratoire J.-L. LionsAdresse e-mail validée de ann.jussieu.fr
Thomas A DardenSenior Scientist OpenEye Cadence Molecular SciencesAdresse e-mail validée de eyesopen.com
Filippo LippariniDipartimento di Chimica e Chimica Industriale, Università di PisaAdresse e-mail validée de unipi.it
Benoit de CourcyUPMC Paris 6Adresse e-mail validée de lct.jussieu.fr
Benjamin StammUniversity of StuttgartAdresse e-mail validée de ians.uni-stuttgart.de
Michael J. SchniedersAssociate Professor of Biomedical Engineering and Biochemistry, The University of IowaAdresse e-mail validée de uiowa.edu
Chengwen LiuUniversity of Texas at AustinAdresse e-mail validée de utexas.edu
Weitao YangPhilip Handler Professor, Department of Chemistry, Duke UniversityAdresse e-mail validée de duke.edu
Roberto Álvarez BotoDonostia International Physics Center (DIPC)Adresse e-mail validée de ehu.eus
daniele locoR&D Engineer, Qubit PharmaceuticalsAdresse e-mail validée de qubit-pharmaceuticals.com
Benedetta MennucciDepartment of Chemistry, University of PisaAdresse e-mail validée de dcci.unipi.it
Theo Jaffrelot InizanPhD student, Sorbonne UniversitéAdresse e-mail validée de sorbonne-universite.fr

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Jean-Philip Piquemal

Distinguished Professor of Theoretical Chemistry, Sorbonne Université

Adresse e-mail validée de sorbonne-universite.fr - Page d'accueil

Theoretical Chemistry Quantum Chemistry Computational Chemistry Molecular Simulation


Titre Trier par citations Trier par année Trier par titre	Citée par Citée par	Année
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	3208	2011
TINKER: Software tools for molecular design JW Ponder, P Ren, JP Piquemal Washington University, Saint Louis, MO/University of Texas at Austin …, 2004	1130*	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	510	2018
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	468	2019
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	467	2013
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	405	2007
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	327	2019
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	281	2018
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	235	2006
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	225	2006
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	217	2018
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	200	2018
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	185	2010
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	182	2020
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	175	2014
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	172	2016
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	161	2003
Interpretation of the reduced density gradient RA Boto, J Contreras-García, J Tierny, JP Piquemal Molecular Physics 114 (7-8), 1406-1414, 2016	150	2016
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	138	2020
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	126	2012

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