Article ; Online: Switching Go
Journal of chemical theory and computation
2024 Volume 20, Issue 6, Page(s) 2618–2629
Abstract: Proteins are dynamic biomolecules that can transform between different conformational states when exerting physiological functions, which is difficult to simulate using all-atom methods. Coarse-grained (CG) Go̅-like models are widely used to investigate ... ...
Abstract | Proteins are dynamic biomolecules that can transform between different conformational states when exerting physiological functions, which is difficult to simulate using all-atom methods. Coarse-grained (CG) Go̅-like models are widely used to investigate large-scale conformational transitions, which usually adopt implicit solvent models and therefore cannot explicitly capture the interaction between proteins and surrounding molecules, such as water and lipid molecules. Here, we present a new method, named |
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MeSH term(s) | Molecular Dynamics Simulation ; Protein Conformation ; Proteins/chemistry ; Solvents/chemistry ; Lipids |
Chemical Substances | Proteins ; Solvents ; Lipids |
Language | English |
Publishing date | 2024-03-06 |
Publishing country | United States |
Document type | Journal Article |
ISSN | 1549-9626 |
ISSN (online) | 1549-9626 |
DOI | 10.1021/acs.jctc.3c01222 |
Database | MEDical Literature Analysis and Retrieval System OnLINE |
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