학술논문
Neural relational inference to learn long-range allosteric interactions in proteins from molecular dynamics simulations
Document Type
article
Author
Source
Nature Communications, Vol 13, Iss 1, Pp 1-16 (2022)
Subject
Language
English
ISSN
2041-1723
Abstract
Here, the authors apply a neural relational inference model to infer dynamic networks of interacting residues in protein molecular dynamics simulations. The model can predict allosteric communication pathways and relative free energy changes upon mutations.