Výsledky vyhledávání - "Christophe Narth"

Development of the Quantum-Inspired SIBFA Many-Body Polarizable Force Field: Enabling Condensed-Phase Molecular Dynamics Simulations

Autor: Sehr Naseem-Khan, Louis Lagardère, Christophe Narth, G. Andrés Cisneros, Pengyu Ren, Nohad Gresh, Jean-Philip Piquemal

Publikováno v: Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, 2022, 18 (6), pp.3607-3621. ⟨10.1021/acs.jctc.2c00029⟩

We present the extension of the SIBFA (Sum of Interactions Between Fragments Ab initio Computed many-body polarizable force field to condensed phase Molecular Dynamics (MD) simulations. The Quantum-Inspired SIBFA procedure is grounded on simplified i

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b01f96b7f6040160e27fc8424264e4df
https://pubmed.ncbi.nlm.nih.gov/35575306

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Scalable improvement of SPME multipolar electrostatics in anisotropic polarizable molecular mechanics using a general short‐range penetration correction up to quadrupoles

Autor: David R. Bell, Joshua A. Rackers, Louis Lagardère, Qiantao Wang, Pengyu Ren, Jean-Philip Piquemal, Jay W. Ponder, Nohad Gresh, Étienne Polack, Christophe Narth

Publikováno v: Journal of Computational Chemistry
Journal of Computational Chemistry, 2016, 37 (5), pp.494-506. ⟨10.1002/jcc.24257⟩
Journal of Computational Chemistry, Wiley, 2016, 37 (5), pp.494-506. ⟨10.1002/jcc.24257⟩

International audience; We propose a general coupling of the Smooth Particle Mesh Ewald (SPME) approach for distributed multipoles to a short-range charge penetration correction modifying the charge-charge, charge-dipole and charge-quadrupole energie

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f7a7668126109dc2a1e0a59051c6eec5
https://doi.org/10.1002/jcc.24257

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A complete NCI perspective: from new bonds to reactivity

Autor: Robin Chaudret, Jean-Philip Piquemal, Marie-Laure Bonnet, Julia Contreras-García, Christophe Narth, Roberto A. Boto, Zeina Maroun

Publikováno v: Applications of Topological Methods in Molecular Chemistry
Esmail Alikhani, Remi Chauvin, Christine Lepetit, Bernard Silvi. Applications of Topological Methods in Molecular Chemistry, 22, Springer, pp.491-527, 2016, Challenges and Advances in Computational Chemistry and Physics ⟨10.1007/978-3-319-29022-5_18⟩
Challenges and Advances in Computational Chemistry and Physics ISBN: 9783319290201

International audience; The Non-Covalent Interaction (NCI) index is a new topological tool that has recently been added to the theoretical chemist's arsenal. NCI fills a gap that existed within topological methods for the visualization of non-covalen

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::89d211b0fc575938599dcde923cca319
https://hal.archives-ouvertes.fr/hal-01224203/document

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Electron transfer, decoherence, and protein dynamics: insights from atomistic simulations

Autor: Bernard I. Levy, Fabien Cailliez, Christophe Narth, Natacha Gillet, Aurélien de la Lande

Publikováno v: Accounts of chemical research. 48(4)

Electron transfer in biological systems drives the processes of life. From cellular respiration to photosynthesis and enzymatic catalysis, electron transfers (ET) are chemical processes on which essential biological functions rely. Over the last 40 y

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::af41e28c85c10a97e861e1c984dc2d22
https://pubmed.ncbi.nlm.nih.gov/25730126

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A General Model for Treating Short-Range Electrostatic Penetration in a Molecular Mechanics Force Field

Autor: Nohad Gresh, Qiantao Wang, Pengyu Ren, Joshua A. Rackers, Jean-Philip Piquemal, Jay W. Ponder, Christophe Narth, Louis Lagardère, Rui Qi, Chenfeng He

Publikováno v: Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, 2015, 11 (6), pp.2609-2618. ⟨10.1021/acs.jctc.5b00267⟩
Journal of Chemical Theory and Computation, American Chemical Society, 2015, 11 (6), pp.2609-2618. ⟨10.1021/acs.jctc.5b00267⟩

International audience; Classical molecular mechanics force fields typically model interatomic electrostatic interactions with point charges or multipole expansions, which can fail for atoms in close contact due to the lack of a description of penetr

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f7e0dd112b8e883eb73d671e2ab4079b
https://hal.science/hal-01287207

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Addressing the Issues of Non-isotropy and Non-additivity in the Development of Quantum Chemistry-Grounded Polarizable Molecular Mechanics

Autor: Christophe Narth, Benoit de Courcy, Nohad Gresh, Robin Chaudret, Louis Lagardère, Krystel El Hage, Jean-Philip Piquemal, Elodie Goldwaser, Filippo Lipparini, David Perahia

Publikováno v: Challenges and Advances in Computational Chemistry and Physics ISBN: 9783319216256
Quantum Modeling of Complex Molecular Systems
J. L. Rivail, M. Ruiz-Lopez, X. Assfeld. Quantum Modeling of Complex Molecular Systems, 21, Springer, pp.1-49, 2015, ⟨10.1007/978-3-319-21626-3_1⟩

International audience; We review two essential features of the intermolecular interaction energies (ΔE) computed in the context of quantum chemistry (QC): non-isotropy and non-additivity. Energy-decomposition analyses show the extent to which each

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e2c4a529cc40f7e75878aa9c5e5ad3f2
https://doi.org/10.1007/978-3-319-21626-3_1

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S/G-1: An Ab Initio Force-field Blending Frozen Hermite Gaussian Densities and Distributed Multipoles. Proof of Concept and First Applications to Metal Cations

Autor: Christophe Narth, Robin Chaudret, Louis Lagardère, G. Andrés Cisneros, Jean-Philip Piquemal, Nohad Gresh, Thomas A. Darden

Publikováno v: Journal of Physical Chemistry A
Journal of Physical Chemistry A, 2014, 118 (35), pp.7598-7612. ⟨10.1021/jp5051657⟩
Journal of Physical Chemistry A, American Chemical Society, 2014, 118 (35), pp.7598-7612. ⟨10.1021/jp5051657⟩

International audience; We demonstrate as a proof of principle the capabilities of a novel hybrid MM'/MM polarizable force field to integrate short-range quantum effects in molecular mechanics (MM) through the use of Gaussian electrostatics. This lea

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d8f2ae2a42993d49529567cf364ab0e7
https://hal.science/hal-01287208

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