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Structure: Internal structure identifier : 1058482

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 of Chemical Information and Modeling, 2022, ⟨10.1021/acs.jcim.2c00337⟩
Journal articles hal-03624169v1

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 of Physical Chemistry Letters, 2022, 13 (19), pp.4381-4388. ⟨10.1021/acs.jpclett.2c00936⟩
Journal articles hal-03624156v1

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 of Physical Chemistry Letters, 2021, 12, pp.6218-6226. ⟨10.1021/acs.jpclett.1c01460⟩
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 of Chemical Theory and Computation, 2020, 16 (4), pp.2013 - 2020. ⟨10.1021/acs.jctc.9b01204⟩
Journal articles hal-03046841v1

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

Implicit Solvents for the Polarizable Atomic Multipole AMOEBA Force Field

Rae Corrigan , Guowei Qi , Andrew Thiel , Jack Lynn , Brandon D Walker et al.
Journal of Chemical Theory and Computation, 2021, ⟨10.1021/acs.jctc.0c01286⟩
Journal articles hal-03183306v1

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

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 of Chemical Theory and Computation, 2022, 18 (6), pp.3607-3621. ⟨10.1021/acs.jctc.2c00029⟩
Journal articles hal-03508892v1

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

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
NeuroToxicology, 2021, 83, pp.51 - 68. ⟨10.1016/j.neuro.2020.12.009⟩
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.
Talanta, 2021, 224, pp.121889 -. ⟨10.1016/j.talanta.2020.121889⟩
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 of Pharmaceutical and Biomedical Analysis, 2021, 193, pp.113682 -. ⟨10.1016/j.jpba.2020.113682⟩
Journal articles hal-03493461v1

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 of Physical Chemistry B, 2022, ⟨10.1021/acs.jpcb.2c04454⟩
Journal articles hal-03706599v1

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 of Chemical Theory and Computation, 2021, 17 (5), pp.3235-3236. ⟨10.1021/acs.jctc.1c00405⟩
Journal articles hal-03210774v1

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

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.
Neonatology, 2021, 118 (5), pp.624-627. ⟨10.1159/000518657⟩
Journal articles hal-03822837v1

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 of Physical Chemistry Letters, 2021, ⟨10.1021/acs.jpclett.1c01722⟩
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 of Pharmaceutical and Biomedical Analysis, 2021, 193, pp.113718 -. ⟨10.1016/j.jpba.2020.113718⟩
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 of Chemical Theory and Computation, 2021, 17 (4), pp.2034-2053. ⟨10.1021/acs.jctc.0c01164⟩
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.
Chemical Science, 2021, 12 (13), pp.4889-4907. ⟨10.1039/D1SC00145K⟩
Journal articles hal-02943694v1

Atomistic Polarizable embeddings: energy, dynamics, spectroscopy and reactivity.

Daniele Loco , Louis Lagardère , Olivier Adjoua , Jean-Philip Piquemal
Accounts of Chemical Research, 2021, ⟨10.1021/acs.accounts.0c00662⟩
Journal articles hal-03210111v1

O(N) Stochastic Evaluation of Many-Body van der Waals Energies in Large Complex Systems

Pier Paolo Poier , Louis Lagardère , Jean-Philip Piquemal
Journal of Chemical Theory and Computation, 2022, 8 (3), pp.1633-1645. ⟨10.1021/acs.jctc.1c01291⟩
Journal articles hal-03501135v1