Výsledky vyhledávání - "Daniele, Loco"

Akademický článek

Leveraging analog quantum computing with neutral atoms for solvent configuration prediction in drug discovery

Autor: Mauro D'Arcangelo, Louis-Paul Henry, Loïc Henriet, Daniele Loco, Nicolaï Gouraud, Stanislas Angebault, Jules Sueiro, Jérôme Forêt, Pierre Monmarché, Jean-Philip Piquemal

Publikováno v: Physical Review Research, Vol 6, Iss 4, p 043020 (2024)

We introduce an approach to sampling equilibrium solvent water molecule configurations within proteins that leverages analog quantum computing. We present a complete end-to-end study from the molecular biology application to the development of the qu

Externí odkaz: https://doaj.org/article/7407549ef65c4d968d69df27a151bced

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Efficient and Accurate Description of Diels‐Alder Reactions Using Density Functional Theory**

Autor: Daniele Loco, Isabelle Chataigner, Jean-Philip Piquemal, Riccardo Spezia

Publikováno v: ChemPhysChem
ChemPhysChem, 2022, 23, pp.e202200349. ⟨10.1002/cphc.202200349⟩
ChemPhysChem, 2022, ⟨10.1002/cphc.202200349⟩

International audience; Modeling chemical reactions using Quantum Chemistry is a widely used predictive strategy capable to complement experiments in order to understand the intrinsic mechanisms guiding the chemicals towards the most favorable reacti

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0d58946806b88d5fe17baccf204aaa51
https://doi.org/10.1002/cphc.202200349

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Computationally driven discovery of targeting SARS-CoV-2 Mpro inhibitors: from design to experimental validation

Publikováno v: Chemical Science
Chemical Science, 2022, ⟨10.1039/D1SC05892D⟩

We report a fast-track computationally-driven discovery of new SARS-CoV2 Main Protease (Mpro) inhibitors whose potency range from mM for initial non-covalent ligands to high nM for the final covalent compound (IC50=830 +/- 50 nM). The project extensi

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a7fb3c770ad5b156560e839423dea37d
https://hal.science/hal-03361062

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Computationally driven discovery of SARS-CoV-2 M

Publikováno v: Chemical science. 13(13)

We report a fast-track computationally driven discovery of new SARS-CoV-2 main protease (M

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::09aa3a22bcf963a31ded78c4b6b5bf9a
https://pubmed.ncbi.nlm.nih.gov/35432906

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Atomistic Polarizable Embeddings: Energy, Dynamics, Spectroscopy, and Reactivity

Autor: Daniele, Loco, Louis, Lagardère, Olivier, Adjoua, Jean-Philip, Piquemal

Publikováno v: Accounts of Chemical Research

Conspectus The computational modeling of realistic extended systems, relevant in, e.g., Chemistry and Biophysics, is a fundamental problem of paramount importance in contemporary research. Enzymatic catalysis and photoinduced processes in pigment–p

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::2057a5c7208b819531908819c1bad22b
https://pubmed.ncbi.nlm.nih.gov/33961401

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Solvation effects drive the selectivity in Diels-Alder reaction under hyperbaric conditions

Autor: Jean-Philip Piquemal, Isabelle Chataigner, Riccardo Spezia, Daniele Loco, François Cartier

Publikováno v: Chemical Communications
Chemical Communications, 2020, 56, pp.6632-6635. ⟨10.1039/D0CC01938K⟩
Chemical Communications, Royal Society of Chemistry, 2020, 56, pp.6632-6635. ⟨10.1039/D0CC01938K⟩
Chemical Communications. Issue 49

International audience; High pressure effects on the Diels-Alder reaction in condensed phase are investigated by means of theoretical methods, employing advanced multiscale modeling approaches based on physically grounded models. The simulations reve

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bf4b73ed629208aa9c2817bfc9703fe2
https://pubmed.ncbi.nlm.nih.gov/32432613

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Hybrid QM/MM Molecular Dynamics with AMOEBA Polarizable Embedding

Autor: Filippo Lipparini, Louis Lagardère, Stefano Caprasecca, Jean-Philip Piquemal, Benedetta Mennucci, Daniele Loco

Publikováno v: Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, American Chemical Society, 2017, ⟨10.1021/acs.jctc.7b00572⟩
Journal of Chemical Theory and Computation, 2017, ⟨10.1021/acs.jctc.7b00572⟩

International audience; We present the implementation of a Born-Oppenheimer (BO) hybrid Quantum Mechan-ics/Molecular Mechanics (QM/MM) Molecular Dynamics (MD) strategy using Density Functional Theory (DFT) and the polarizable AMOEBA force field. This

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0680df9b1672d7b9510c8acb9490412d
https://doi.org/10.1021/acs.jctc.7b00572

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Towards large scale hybrid QM/MM dynamics of complex systems with advanced point dipole polarizable embeddings

Autor: Louis Lagardère, Giovanni Scalmani, Filippo Lipparini, Benedetta Mennucci, Jean-Philip Piquemal, Michael J. Frisch, Daniele Loco, Gerardo Andrés Cisneros

Publikováno v: Chemical Science
Chemical Science, The Royal Society of Chemistry, 2019, ⟨10.1039/C9SC01745C⟩

Hybrid DFT(Gaussian)/AMOEBA(Tinker/Tinker-HP) polarizable molecular dynamics including the QM/MM mutual polarization on large complex systems. Example of the thiazole orange dye buried in a DNA double helix, embedded in a sphere of water (16 500 atom

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::299753dfe9f9b88fc5a51123e72d371a
https://pubmed.ncbi.nlm.nih.gov/31588288

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Critical assessment of solvent effects on absorption and fluorescence of 3HF in acetonitrile in the QM/PCM framework: A synergic computational and experimental study

Autor: Daniele Loco, Alberto Mezzetti, Benedetta Mennucci, Stefano Protti

Publikováno v: Journal of Molecular Structure
Journal of Molecular Structure, Elsevier, 2019, 1182, pp.283-291. ⟨10.1016/j.molstruc.2018.12.085⟩

International audience; Absorption and fluorescence properties of 3-hydroxyflavone (3HF) dissolved in the polar aprotic solvent acetonitrile have been investigated by electronic spectroscopies, associated to mixed quantum mechanical (QM)/classical ca

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b78f218149f35873388d31d72d86bac3
http://hdl.handle.net/11568/996126

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A QM/MM Approach Using the AMOEBA Polarizable Embedding: From Ground State Energies to Electronic Excitations

Autor: Louis Lagardère, Benedetta Mennucci, Daniele Loco, Filippo Lipparini, Étienne Polack, Stefano Caprasecca, Jean-Philip Piquemal

Publikováno v: Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, American Chemical Society, 2016, 12 (8), pp.3654-3661. ⟨10.1021/acs.jctc.6b00385⟩

International audience; A fully polarizable implementation of the hybrid Quantum Mechanics/Molecular Mechanics approach is presented, where the classical environment is described through the AMOEBA polarizable force field. A variational formalism, of

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7ed206981c27c1272ed60025457a1490
https://doi.org/10.1021/acs.jctc.6b00385

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