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Likelihood-based non-Markovian models from molecular dynamics.
Proc Natl Acad Sci U S A. 2022 Mar 29;119(13):e2117586119. doi: 10.1073/pnas.2117586119. Epub 2022 Mar 23.
Proc Natl Acad Sci U S A. 2022.
PMID: 35320038
Free PMC article.
Position-dependent memory kernel in generalized Langevin equations: Theory and numerical estimation.
Vroylandt H, Monmarché P.
Vroylandt H, et al. Among authors: monmarche p.
J Chem Phys. 2022 Jun 28;156(24):244105. doi: 10.1063/5.0094566.
J Chem Phys. 2022.
PMID: 35778101
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Velocity jump processes: An alternative to multi-timestep methods for faster and accurate molecular dynamics simulations.
Monmarché P, Weisman J, Lagardère L, Piquemal JP.
Monmarché P, et al.
J Chem Phys. 2020 Jul 14;153(2):024101. doi: 10.1063/5.0005060.
J Chem Phys. 2020.
PMID: 32668932
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An Efficient Gaussian-Accelerated Molecular Dynamics (GaMD) Multilevel Enhanced Sampling Strategy: Application to Polarizable Force Fields Simulations of Large Biological Systems.
Célerse F, Inizan TJ, Lagardère L, Adjoua O, Monmarché P, Miao Y, Derat E, Piquemal JP.
Célerse F, et al. Among authors: monmarche p.
J Chem Theory Comput. 2022 Feb 8;18(2):968-977. doi: 10.1021/acs.jctc.1c01024. Epub 2022 Jan 26.
J Chem Theory Comput. 2022.
PMID: 35080892
Free article.
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High-resolution mining of the SARS-CoV-2 main protease conformational space: supercomputer-driven unsupervised adaptive sampling.
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.
Jaffrelot Inizan T, et al. Among authors: monmarche p.
Chem Sci. 2021 Feb 2;12(13):4889-4907. doi: 10.1039/d1sc00145k.
Chem Sci. 2021.
PMID: 34168762
Free PMC article.
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