Search Results - "Narth, Christophe"

Electron Transfer, Decoherence, and Protein Dynamics: Insights from Atomistic Simulations by Narth, Christophe, Gillet, Natacha, Cailliez, Fabien, Lévy, Bernard, de la Lande, Aurélien

“…Electron transfer in biological systems drives the processes of life. From cellular respiration to photosynthesis and enzymatic catalysis, electron transfers…”
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General Model for Treating Short-Range Electrostatic Penetration in a Molecular Mechanics Force Field by Wang, Qiantao, Rackers, Joshua A, He, Chenfeng, Qi, Rui, Narth, Christophe, Lagardere, Louis, Gresh, Nohad, Ponder, Jay W, Piquemal, Jean-Philip, Ren, Pengyu

“…Classical molecular mechanics force fields typically model interatomic electrostatic interactions with point charges or multipole expansions, which can fail…”
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Development of the Quantum-Inspired SIBFA Many-Body Polarizable Force Field: Enabling Condensed-Phase Molecular Dynamics Simulations by Naseem-Khan, Sehr, Lagardère, Louis, Narth, Christophe, Cisneros, G. Andrés, Ren, Pengyu, Gresh, Nohad, Piquemal, Jean-Philip

“…We present the extension of the Sum of Interactions Between Fragments Ab initio Computed (SIBFA) many-body polarizable force field to condensed-phase molecular…”
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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 by Narth, Christophe, Lagardère, Louis, Polack, Étienne, Gresh, Nohad, Wang, Qiantao, Bell, David R., Rackers, Joshua A., Ponder, Jay W., Ren, Pengyu Y., Piquemal, Jean-Philip

“…We propose a general coupling of the Smooth Particle Mesh Ewald SPME approach for distributed multipoles to a short‐range charge penetration correction…”
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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 by Chaudret, Robin, Gresh, Nohad, Narth, Christophe, Lagardère, Louis, Darden, Thomas A, Cisneros, G. Andrés, Piquemal, Jean-Philip

“…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…”
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Investigation of the molecular mechanisms of electronic decoherence within a quinone cofactor by Narth, Christophe, Gillet, Natacha, Levy, Bernard, Demachy, Isabelle, de la Lande, Aurelien

“…The notion of decoherence is particularly adapted to discuss the quantum-to-classical transition in the context of chemical reactions. Decoherence can be…”
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Development of the Quantum Inspired SIBFA Many-Body Polarizable Force Field: Enabling Condensed Phase Molecular Dynamics Simulations by Naseem-Khan, Sehr, Lagardère, Louis, Narth, Christophe, Cisneros, G. Andrés, Ren, Pengyu, Gresh, Nohad, Piquemal, Jean-Philip

“…J. Chem. Theory Comput. 2022, 18, 6, 3607-3621 We present the extension of the SIBFA (Sum of Interactions Between Fragments Ab initio Computed many-body…”
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