Cargando…
AI-driven prediction of SARS-CoV-2 variant binding trends from atomistic simulations
ABSTRACT: We present a novel technique to predict binding affinity trends between two molecules from atomistic molecular dynamics simulations. The technique uses a neural network algorithm applied to a series of images encoding the distance between two molecules in time. We demonstrate that our algo...
| Autores principales: | , , , |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Springer Berlin Heidelberg
2021
|
| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8493367/ https://www.ncbi.nlm.nih.gov/pubmed/34613523 http://dx.doi.org/10.1140/epje/s10189-021-00119-5 |