Learning Collective Variables with Synthetic Data Augmentation through Physics-Inspired Geodesic Interpolation.
J Chem Theory Comput
; 2024 Jul 29.
Article
en En
| MEDLINE
| ID: mdl-39073442
ABSTRACT
In molecular dynamics simulations, rare events, such as protein folding, are typically studied using enhanced sampling techniques, most of which are based on the definition of a collective variable (CV) along which acceleration occurs. Obtaining an expressive CV is crucial, but often hindered by the lack of information about the particular event, e.g., the transition from unfolded to folded conformation. We propose a simulation-free data augmentation strategy using physics-inspired metrics to generate geodesic interpolations resembling protein folding transitions, thereby improving sampling efficiency without true transition state samples. This new data can be used to improve the accuracy of classifier-based methods. Alternatively, a regression-based learning scheme for CV models can be adopted by leveraging the interpolation progress parameter.
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1
Colección:
01-internacional
Base de datos:
MEDLINE
Idioma:
En
Revista:
J Chem Theory Comput
Año:
2024
Tipo del documento:
Article
País de afiliación:
Estados Unidos