| Tinker-HP: Accelerating molecular dynamics simulations of large complex systems with advanced point dipole polarizable force fields using GPUs and multi-GPU systems O Adjoua, L Lagardère, LH Jolly, A Durocher, T Very, I Dupays, Z Wang, ... Journal of chemical theory and computation 17 (4), 2034-2053, 2021 | 65 | 2021 |
| High-resolution mining of the SARS-CoV-2 main protease conformational space: supercomputer-driven unsupervised adaptive sampling TJ Inizan, F Célerse, O Adjoua, D El Ahdab, LH Jolly, C Liu, P Ren, ... Chemical Science 12 (13), 4889-4907, 2021 | 44 | 2021 |
| Computationally driven discovery of SARS-CoV-2 M pro inhibitors: from design to experimental validation L El Khoury, Z Jing, A Cuzzolin, A Deplano, D Loco, B Sattarov, F Hédin, ... Chemical science 13 (13), 3674-3687, 2022 | 27 | 2022 |
| Scalable hybrid deep neural networks/polarizable potentials biomolecular simulations including long-range effects TJ Inizan, T Plé, O Adjoua, P Ren, H Gökcan, O Isayev, L Lagardère, ... Chemical Science 14 (20), 5438-5452, 2023 | 25 | 2023 |
| Accurate deep learning-aided density-free strategy for many-body dispersion-corrected density functional theory PP Poier, T Jaffrelot Inizan, O Adjoua, L Lagardere, JP Piquemal The Journal of Physical Chemistry Letters 13 (19), 4381-4388, 2022 | 22 | 2022 |
| Interfacial water many-body effects drive structural dynamics and allosteric interactions in SARS-CoV-2 main protease dimerization interface D El Ahdab, L Lagardere, TJ Inizan, F Célerse, C Liu, O Adjoua, LH Jolly, ... The journal of physical chemistry letters 12 (26), 6218-6226, 2021 | 20 | 2021 |
| Routine molecular dynamics simulations including nuclear quantum effects: From force fields to machine learning potentials T Plé, N Mauger, O Adjoua, TJ Inizan, L Lagardère, S Huppert, ... Journal of Chemical Theory and Computation 19 (5), 1432-1445, 2023 | 16 | 2023 |
| An Efficient Gaussian-Accelerated Molecular Dynamics (GaMD) Multilevel Enhanced Sampling Strategy: Application to Polarizable Force Fields Simulations of Large Biological Systems F Célerse*, TJ Inizan*, L Lagardère, O Adjoua, P Monmarché, Y Miao, ... Journal of Chemical Theory and Computation 18 (2), 968-977, 2022 | 11 | 2022 |
| How Robust Is the Reversible Steric Shielding Strategy for Photoswitchable Organocatalysts? S Gallarati, R Fabregat, V Juraskova, TJ Inizan, C Corminboeuf The Journal of Organic Chemistry 87 (14), 8849-8857, 2022 | 6 | 2022 |
| Incorporating Neural Networks into the AMOEBA Polarizable Force Field Y Wang*, TJ Inizan*, C Liu, JP Piquemal, P Ren | 5 | 2023 |
| Binding and 2D organization of arginine on Cu (1 1 0) R Totani, C Méthivier, D Costa, TJ Inizan, CM Pradier, V Humblot Applied Surface Science 509, 144865, 2020 | 5 | 2020 |
| Advancing Force Fields Parameterization: A Directed Graph Attention Networks Approach G Chen, T Jaffrelot Inizan, T Plé, L Lagardere, JP Piquemal, Y Maday Journal of Chemical Theory and Computation 20 (13), 5558-5569, 2024 | 1 | 2024 |
| AMOEBA Polarizable Molecular Dynamics Simulations of Guanine Quadruplexes: from the c-Kit Proto-oncogene to HIV-1 DS El Ahdab, L Lagardere, Z Hobaika, TJ Inizan, F Célerse, N Gresh, ... bioRxiv, 2024.08. 28.610081, 2024 | | 2024 |
| High-Resolution Molecular-Dynamics Simulations of the Pyruvate Kinase Muscle Isoform 1 and 2 (PKM1/2) Q Delobelle, TJ Inizan, O Adjoua, L Lagardere, F Celerse, V Marechal, ... bioRxiv, 2024.01. 07.574528, 2024 | | 2024 |
| Advancing Large-Scale Molecular Dynamics through Machine Learning TJ Inizan Sorbonne Université, 2023 | | 2023 |
| Accurate Deep Learning-aided Density-free Strategy for Many-Body Dispersion-corrected DFT PP Poier, TJ Inizan, O Adjoua, L Lagardere, JP Piquemal arXiv preprint arXiv:2203.15739, 2022 | | 2022 |
Jean-Philip PiquemalDistinguished Professor of Theoretical Chemistry, Sorbonne UniversitéBestätigte E-Mail-Adresse bei sorbonne-universite.fr
