Jean-Philip Piquemal
Orcid: 0000-0001-6615-9426
According to our database1,
Jean-Philip Piquemal
authored at least 27 papers
between 2004 and 2022.
Collaborative distances:
Collaborative distances:
Timeline
Legend:
Book In proceedings Article PhD thesis Dataset OtherLinks
Online presence:
-
on twitter.com
-
on orcid.org
On csauthors.net:
Bibliography
2022
Targeting the Major Groove of the Palindromic d(GGCGCC)<sub>2</sub> Sequence by Oligopeptide Derivatives of Anthraquinone Intercalators.
J. Chem. Inf. Model., 2022
ANKH: A Generalized O(N) Interpolated Ewald Strategy for Molecular Dynamics Simulations.
CoRR, 2022
Generalized Many-Body Dispersion Correction through Random-phase Approximation for Chemically Accurate Density Functional Theory.
CoRR, 2022
2020
Calibration of the dianionic phosphate group: Validation on the recognition site of the homodimeric enzyme phosphoglucose isomerase.
J. Comput. Chem., 2020
Tinker-HP : Accelerating Molecular Dynamics Simulations of Large Complex Systems with Advanced Point Dipole Polarizable Force Fields using GPUs and Multi-GPUs systems.
CoRR, 2020
2019
Raising the Performance of the Tinker-HP Molecular Modeling Package on Intel's HPC Architectures: a Living Review [Article v1.0].
CoRR, 2019
2017
J. Comput. Chem., 2017
Importance of explicit smeared lone-pairs in anisotropic polarizable molecular mechanics. Torture track angular tests for exchange-repulsion and charge transfer contributions.
J. Comput. Chem., 2017
2016
Scalable improvement of SPME multipolar electrostatics in anisotropic polarizable molecular mechanics using a general short-range penetration correction up to quadrupoles.
J. Comput. Chem., 2016
LICHEM: A QM/MM program for simulations with multipolar and polarizable force fields.
J. Comput. Chem., 2016
Complexes of a Zn-metalloenzyme binding site with hydroxamate-containing ligands. A case for detailed benchmarkings of polarizable molecular mechanics/dynamics potentials when the experimental binding structure is unknown.
J. Comput. Chem., 2016
2015
Could the "Janus-like" properties of the halobenzene CX bond (X˭Cl, Br) be leveraged to enhance molecular recognition?
J. Comput. Chem., 2015
Quantum-chemistry based calibration of the alkali metal cation series (Li<sup>+</sup>-Cs<sup>+</sup>) for large-scale polarizable molecular mechanics/dynamics simulations.
J. Comput. Chem., 2015
Bridging organometallics and quantum chemical topology: Understanding electronic relocalisation during palladium-catalyzed reductive elimination.
J. Comput. Chem., 2015
2014
IEEE Trans. Vis. Comput. Graph., 2014
Polarizable molecular mechanics studies of Cu(I)/Zn(II) superoxide dismutase: Bimetallic binding site and structured waters.
J. Comput. Chem., 2014
A supervised fitting approach to force field parametrization with application to the SIBFA polarizable force field.
J. Comput. Chem., 2014
2013
Could an anisotropic molecular mechanics/dynamics potential account for sigma hole effects in the complexes of halogenated compounds?
J. Comput. Chem., 2013
2011
Spin-driven activation of dioxygen in various metalloenzymes and their inspired models.
J. Comput. Chem., 2011
Many-body exchange-repulsion in polarizable molecular mechanics. I. orbital-based approximations and applications to hydrated metal cation complexes.
J. Comput. Chem., 2011
2008
Advancing beyond charge analysis using the electronic localization function: Chemically intuitive distribution of electrostatic moments.
J. Comput. Chem., 2008
2007
Binding of 5-phospho-D-arabinonohydroxamate and 5-phospho-D-arabinonate inhibitors to zinc phosphomannose isomerase from <i>Candida albicans</i> studied by polarizable molecular mechanics and quantum mechanics.
J. Comput. Chem., 2007
2006
Revisiting the geometry of nd10 (n+1)s0 [M(H2O)]p+ complexes using four-component relativistic DFT calculations and scalar relativistic correlated CSOV energy decompositions (Mp+ = Cu+, Zn2+, Ag+, Cd2+, Au+, Hg2+).
J. Comput. Chem., 2006
2005
A CSOV study of the difference between HF and DFT intermolecular interaction energy values: The importance of the charge transfer contribution.
J. Comput. Chem., 2005
Representation of Zn(II) complexes in polarizable molecular mechanics. Further refinements of the electrostatic and short-range contributions. Comparisons with parallel ab initio computations.
J. Comput. Chem., 2005
Complexes of thiomandelate and captopril mercaptocarboxylate inhibitors to metallo-lactamase by polarizable molecular mechanics. Validation on model binding sites by quantum chemistry.
J. Comput. Chem., 2005
2004
Inclusion of the ligand field contribution in a polarizable molecular mechanics: SIBFA-LF.
J. Comput. Chem., 2004