Nalaganje...
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...
Shranjeno v:
| izdano v: | Chem Sci |
|---|---|
| Main Authors: | , , , , , , , , , , , |
| Format: | Artigo |
| Jezik: | Inglês |
| Izdano: |
The Royal Society of Chemistry
2021
|
| Teme: | |
| Online dostop: | https://ncbi.nlm.nih.gov/pmc/articles/PMC8179654/ https://ncbi.nlm.nih.gov/pubmed/34168762 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/d1sc00145k |
| Oznake: |
Označite
Brez oznak, prvi označite!
|