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Targeting the Major Groove of the Palindromic d(GGCGCC)2 Sequence by Oligopeptide Derivatives of Anthraquinone Intercalators
Krystel El Hage
,
Giovanni Ribaudo
,
Louis Lagardère
,
Alberto Ongaro
,
Philippe H. Kahn
et al.
Journal articles
hal-03624169v1
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Accurate Deep Learning-aided Density-free Strategy for Many-Body Dispersion-corrected Density Functional Theory
Pier Paolo Poier
,
Théo Jaffrelot Inizan
,
Olivier Adjoua
,
Louis Lagardère
,
Jean-Philip Piquemal
et al.
Journal articles
hal-03624156v1
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Interfacial Water Many-body Effects Drive Structural Dynamics and Allosteric interactions in SARS-CoV-2 Main Protease Dimerization Interface
Dina El Ahdab
,
Louis Lagardère
,
Theo Jaffrelot Inizan
,
Frédéric Célerse
,
Chengwen Liu
et al.
Journal articles
hal-03220156v1
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Reconciling NMR Structures of the HIV-1 Nucleocapsid Protein NCp7 Using Extensive Polarizable Force Field Free-Energy Simulations
Léa El-Khoury
,
Frederic Célerse
,
Louis Lagardère
,
Luc-Henri Jolly
,
Etienne Derat
et al.
Journal articles
hal-03046841v1
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β-actin plasticity is modulated by coordinated actions of histidine 73 methylation, nucleotide type, and ions
Adrien Schahl
,
Louis Lagardère
,
Brandon Walker
,
Pengyu Ren
,
Antoine Jégoud
et al.
2022
Preprints, Working Papers, ...
hal-03904639v1
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Implicit Solvents for the Polarizable Atomic Multipole AMOEBA Force Field
Rae Corrigan
,
Guowei Qi
,
Andrew Thiel
,
Jack Lynn
,
Brandon D Walker
et al.
Journal articles
hal-03183306v1
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Routine Molecular Dynamics Simulations Including Nuclear Quantum Effects: from Force Fields to Machine Learning Potentials
Thomas Plé
,
Nastasia Mauger
,
Olivier Adjoua
,
Théo Jaffrelot-Inizan
,
Louis Lagardère
et al.
2022
Preprints, Working Papers, ...
hal-03887583v1
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Development of the Quantum Inspired SIBFA Many-Body Polarizable Force Field: Enabling Condensed Phase Molecular Dynamics Simulations.
S. Naseem Kahn
,
L. Lagardère
,
C. Narth
,
G. A. Cisneros
,
P. Ren
et al.
Journal articles
hal-03508892v1
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Scalable Hybrid Deep Neural Networks/Polarizable Potentials Biomolecular Simulations including Long-range Effects
Théo Jaffrelot-Inizan
,
Thomas Plé
,
Olivier Adjoua
,
Pengyu Ren
,
Hatice Gökcan
et al.
2022
Preprints, Working Papers, ...
hal-03738403v1
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Generalized Many-Body Dispersion Correction through Random-phase Approximation for Chemically Accurate Density Functional Theory
Pier Paolo Poier
,
Olivier Adjoua
,
Louis Lagardère
,
Jean-Philip Piquemal
2022
Preprints, Working Papers, ...
hal-03819436v1
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Effects of endocrine disrupting chemicals on myelin development and diseases
Vanessa Naffaa
,
Olivier Laprévote
,
Anne-Laure Schang
Journal articles
hal-03493413v1
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Quantification of nivolumab in human plasma by LC-MS/HRMS and LC-MS/MS, comparison with ELISA
Aurélien Millet
,
Nihel Khoudour
,
Pauline Bros
,
Dorothée Lebert
,
Guillaume Picard
et al.
Journal articles
hal-03492979v1
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Bryophyllum pinnatum markers: CPC isolation, simultaneous quantification by a validated UPLC-DAD method and biological evaluations
Júlia Morais Fernandes
,
Sergio Ortiz
,
Raquel Padilha M. Tavares
,
Tsvetelina Mandova
,
Edilane Rodrigues D. Araújo
et al.
Journal articles
hal-03493461v1
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Improving Condensed Phase Water Dynamics with Explicit Nuclear Quantum Effects: the Polarizable Q-AMOEBA Force Field
Nastasia Mauger
,
Thomas Plé
,
Louis Lagardère
,
Simon Huppert
,
Jean-Philip Piquemal
et al.
Journal articles
hal-03706599v1
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Correction to “Massively Parallel Implementation of Steered Molecular Dynamics in Tinker-HP: Comparisons of Polarizable and Nonpolarizable Simulations of Realistic Systems”
Frédéric Célerse
,
Louis Lagardère
,
Etienne Derat
,
Jean-Philip Piquemal
Journal articles
hal-03210774v1
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Force-Field-Enhanced Neural Network Interactions: from Local Equivariant Embedding to Atom-in-Molecule properties and long-range effects
Thomas Plé
,
Louis Lagardère
,
Jean-Philip Piquemal
2023
Preprints, Working Papers, ...
hal-03917901v1
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Pharmacokinetics of Baclofen in a Full-Term Newborn after Intrauterine Exposure: A Case Report
David Balakirouchenane
,
Nihel Khoudour
,
Laurent Chouchana
,
Lucie Chevillard
,
Sophie Parat
et al.
Journal articles
hal-03822837v1
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Nuclear Quantum Effects in liquid water at near classical computational cost using the adaptive Quantum Thermal Bath
Nastasia Mauger
,
Thomas Plé
,
Louis Lagardère
,
Sara Bonella
,
Etienne Mangaud
et al.
Journal articles
hal-03132347v1
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Simultaneous quantification of dabrafenib, hydroxy-dabrafenib and trametinib in human plasma by liquid chromatography-tandem mass spectrometry
David Balakirouchenane
,
Nihel Khoudour
,
Sarah Guégan
,
Nora Kramkimel
,
Nathalie Franck
et al.
Journal articles
hal-03493871v1
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Tinker-HP: Accelerating Molecular Dynamics Simulations of Large Complex Systems with Advanced Point Dipole Polarizable Force Fields Using GPUs and Multi-GPU Systems
Olivier Adjoua
,
Louis Lagardère
,
Luc-Henri Jolly
,
Arnaud Durocher
,
Thibaut Véry
et al.
Journal articles
hal-03179730v1
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High-Resolution Mining of SARS-CoV-2 Main Protease Conformational Space: Supercomputer-Driven Unsupervised Adaptive Sampling
Théo Jaffrelot Inizan
,
Frederic Célerse
,
Olivier Adjoua
,
Dina El Ahdab
,
Luc-Henri Jolly
et al.
Journal articles
hal-02943694v1
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Atomistic Polarizable embeddings: energy, dynamics, spectroscopy and reactivity.
Daniele Loco
,
Louis Lagardère
,
Olivier Adjoua
,
Jean-Philip Piquemal
Journal articles
hal-03210111v1
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O(N) Stochastic Evaluation of Many-Body van der Waals Energies in Large Complex Systems
Pier Paolo Poier
,
Louis Lagardère
,
Jean-Philip Piquemal
Journal articles
hal-03501135v1
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