| Year |
Citation |
Score |
| 2024 |
Célerse F, Wodrich MD, Vela S, Gallarati S, Fabregat R, Juraskova V, Corminboeuf C. From Organic Fragments to Photoswitchable Catalysts: The OFF-ON Structural Repository for Transferable Kernel-Based Potentials. Journal of Chemical Information and Modeling. 64: 1201-1212. PMID 38319296 DOI: 10.1021/acs.jcim.3c01953 |
0.519 |
|
| 2022 |
Jurásková V, Célerse F, Laplaza R, Corminboeuf C. Assessing the persistence of chalcogen bonds in solution with neural network potentials. The Journal of Chemical Physics. 156: 154112. PMID 35459295 DOI: 10.1063/5.0085153 |
0.579 |
|
| 2022 |
Célerse F, Inizan TJ, Lagardère L, Adjoua O, Monmarché P, Miao Y, Derat E, Piquemal JP. An Efficient Gaussian-Accelerated Molecular Dynamics (GaMD) Multilevel Enhanced Sampling Strategy: Application to Polarizable Force Fields Simulations of Large Biological Systems. Journal of Chemical Theory and Computation. PMID 35080892 DOI: 10.1021/acs.jctc.1c01024 |
0.746 |
|
| 2021 |
El Ahdab D, Lagardère L, Inizan TJ, Célerse F, Liu C, Adjoua O, Jolly LH, Gresh N, Hobaika Z, Ren P, Maroun RG, Piquemal JP. Interfacial Water Many-Body Effects Drive Structural Dynamics and Allosteric Interactions in SARS-CoV-2 Main Protease Dimerization Interface. The Journal of Physical Chemistry Letters. 6218-6226. PMID 34196568 DOI: 10.1021/acs.jpclett.1c01460 |
0.717 |
|
| 2021 |
Jaffrelot Inizan T, Célerse F, Adjoua O, El Ahdab D, Jolly LH, Liu C, Ren P, Montes M, Lagarde N, Lagardère L, Monmarché P, Piquemal JP. High-resolution mining of the SARS-CoV-2 main protease conformational space: supercomputer-driven unsupervised adaptive sampling. Chemical Science. 12: 4889-4907. PMID 34168762 DOI: 10.1039/d1sc00145k |
0.759 |
|
| 2021 |
Célerse F, Lagardère L, Derat E, Piquemal JP. Correction to "Massively Parallel Implementation of Steered Molecular Dynamics in Tinker-HP: Comparisons of Polarizable and Nonpolarizable Simulations of Realistic Systems". Journal of Chemical Theory and Computation. PMID 33908765 DOI: 10.1021/acs.jctc.1c00405 |
0.796 |
|
| 2021 |
Adjoua O, Lagardère L, Jolly LH, Durocher A, Very T, Dupays I, Wang Z, Inizan TJ, Célerse F, Ren P, Ponder JW, Piquemal JP. Tinker-HP: Accelerating Molecular Dynamics Simulations of Large Complex Systems with Advanced Point Dipole Polarizable Force Fields Using GPUs and Multi-GPU Systems. Journal of Chemical Theory and Computation. PMID 33755446 DOI: 10.1021/acs.jctc.0c01164 |
0.777 |
|
| 2020 |
Adjoua O, Lagardère L, Jolly LH, Durocher A, Very T, Dupays I, Wang Z, Inizan TJ, Célerse F, Ren P, Ponder JW, Piquemal JP. Tinker-HP : Accelerating Molecular Dynamics Simulations of Large Complex Systems with Advanced Point Dipole Polarizable Force Fields using GPUs and Multi-GPUs systems. Arxiv. PMID 33173801 |
0.775 |
|
| 2020 |
El Khoury L, Célerse F, Lagardère L, Jolly LH, Derat E, Hobaika Z, Maroun RG, Ren P, Bouaziz S, Gresh N, Piquemal JP. Reconciling NMR Structures of the HIV-1 Nucleocapsid Protein (NCp7) using Extensive Polarizable Force Field Free-Energy Simulations. Journal of Chemical Theory and Computation. PMID 32178519 DOI: 10.1021/Acs.Jctc.9B01204 |
0.746 |
|
| 2019 |
Célerse F, Lagardère L, Derat E, Piquemal JP. Massively Parallel Implementation of Steered Molecular Dynamics in Tinker-HP: Comparisons of Polarizable and Non-Polarizable Simulations of Realistic Systems. Journal of Chemical Theory and Computation. 15: 3694-3709. PMID 31059250 DOI: 10.1021/Acs.Jctc.9B00199 |
0.814 |
|
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