Biomolecular modelling of the intrinsically disordered proteins in liquid-liquid phase separation
Liquid-liquid phase separation (LLPS) is of significant biological importance and is widely reported in many biological systems. Intrinsically disordered proteins or regions (IDP/Rs) are a class of proteins or regions that lack well-folded structures and are thought to be a major driving force...
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| Format: | Thesis-Doctor of Philosophy |
| Language: | English |
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Nanyang Technological University
2025
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| Online Access: | https://hdl.handle.net/10356/182665 |
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| Institution: | Nanyang Technological University |
| Language: | English |
| Summary: | Liquid-liquid phase separation (LLPS) is of significant biological importance and is widely
reported in many biological systems. Intrinsically disordered proteins or regions (IDP/Rs) are
a class of proteins or regions that lack well-folded structures and are thought to be a major
driving force of LLPS. This thesis studied the function of IDP/Rs in biomolecular LLPS
systems with computational tools, mainly molecular simulation. It contains three parts. First,
it studied the role of IDRs in fine-tuning the oligomerization of Coronin, which is important in
regulating actin polymerization. Second, it developed a new coarse-grained (CG) model with
refined bonded potentials to improve the backbone conformation of IDP/Rs. Third, it explored
the multivalency of IDPs in a customized LLPS database to have a deeper insight into LLPS
propensity. Collectively, this thesis provided a more accurate computational tool to study
IDP/Rs and contributed to understanding the functions of IDP/Rs and the nature of LLPS. |
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