The Two-Step Clustering Approach for Metastable States Learning.
Int J Mol Sci
; 22(12)2021 Jun 19.
Article
em En
| MEDLINE
| ID: mdl-34205252
ABSTRACT
Understanding the energy landscape and the conformational dynamics is crucial for studying many biological or chemical processes, such as protein-protein interaction and RNA folding. Molecular Dynamics (MD) simulations have been a major source of dynamic structure. Although many methods were proposed for learning metastable states from MD data, some key problems are still in need of further investigation. Here, we give a brief review on recent progresses in this field, with an emphasis on some popular methods belonging to a two-step clustering framework, and hope to draw more researchers to contribute to this area.
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Base de dados:
MEDLINE
Assunto principal:
Simulação de Dinâmica Molecular
Idioma:
En
Revista:
Int J Mol Sci
Ano de publicação:
2021
Tipo de documento:
Article
País de afiliação:
China