Cargando…
High-resolution mining of the SARS-CoV-2 main protease conformational space: supercomputer-driven unsupervised adaptive sampling
We provide an unsupervised adaptive sampling strategy capable of producing μs-timescale molecular dynamics (MD) simulations of large biosystems using many-body polarizable force fields (PFFs). The global exploration problem is decomposed into a set of separate MD trajectories that can be restarted w...
Autores principales: | Jaffrelot Inizan, Théo, Célerse, Frédéric, Adjoua, Olivier, El Ahdab, Dina, Jolly, Luc-Henri, Liu, Chengwen, Ren, Pengyu, Montes, Matthieu, Lagarde, Nathalie, Lagardère, Louis, Monmarché, Pierre, Piquemal, Jean-Philip |
---|---|
Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
The Royal Society of Chemistry
2021
|
Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8179654/ https://www.ncbi.nlm.nih.gov/pubmed/34168762 http://dx.doi.org/10.1039/d1sc00145k |
Ejemplares similares
-
Tinker-HP: Accelerating Molecular Dynamics Simulations
of Large Complex Systems with Advanced Point Dipole Polarizable Force
Fields Using GPUs and Multi-GPU Systems
por: Adjoua, Olivier, et al.
Publicado: (2021) -
Scalable hybrid deep neural networks/polarizable potentials biomolecular simulations including long-range effects
por: Jaffrelot Inizan, Théo, et al.
Publicado: (2023) -
Atomistic Polarizable Embeddings: Energy, Dynamics,
Spectroscopy, and Reactivity
por: Loco, Daniele, et al.
Publicado: (2021) -
Generalized Many-Body Dispersion Correction through
Random-Phase Approximation for Chemically Accurate Density Functional
Theory
por: Poier, Pier Paolo, et al.
Publicado: (2023) -
Supercomputer simulation of the covalent inhibition of the main protease of SARS-CoV-2
por: Nemukhin, A. V., et al.
Publicado: (2022)