Domain-agnostic predictions of nanoscale interactions in proteins and nanoparticles.
Nat Comput Sci
; 3(5): 393-402, 2023 May.
Article
em En
| MEDLINE
| ID: mdl-38177838
ABSTRACT
Although challenging, the accurate and rapid prediction of nanoscale interactions has broad applications for numerous biological processes and material properties. While several models have been developed to predict the interaction of specific biological components, they use system-specific information that hinders their application to more general materials. Here we present NeCLAS, a general and efficient machine learning pipeline that predicts the location of nanoscale interactions, providing human-intelligible predictions. NeCLAS outperforms current nanoscale prediction models for generic nanoparticles up to 10-20 nm, reproducing interactions for biological and non-biological systems. Two aspects contribute to these results:
a low-dimensional representation of nanoparticles and molecules (to reduce the effect of data uncertainty), and environmental features (to encode the physicochemical neighborhood at multiple scales). This framework has several applications, from basic research to rapid prototyping and design in nanobiotechnology.
Texto completo:
1
Base de dados:
MEDLINE
Assunto principal:
Nanopartículas
Tipo de estudo:
Prognostic_studies
/
Risk_factors_studies
Limite:
Humans
Idioma:
En
Ano de publicação:
2023
Tipo de documento:
Article