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bioRxiv · 10.1101/2024.01.24.576999

Predicting the Assembly Order of Protein Complexes by Multi-Temperature Coarse-Grained Simulations

Lu, Y.·Liu, X.·Zhang, Z.
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Abstract

Assembly of a protein complex is very important to its biological function, which can be investigated by determining assembly/disassembly order of its protein subunits. Although static structures of many protein complexes are available in the protein data bank, their assembly/disassembly orders of subunits are largely unknown. In addition to experimental techniques for studying subcomplexes in the assembly/disassembly of a protein complex, computational methods can be used to predict the assembly/disassembly order. Since sampling is a nontrivial issue in simulating the assembly/disassembly process, coarse-grained simulations are more efficient than atomic simulations are. In this work, we developed computational protocols for predicting assembly/disassembly orders of protein complexes using coarse-grained simulations. The protocols were illustrated using two protein complexes, and the predicted assembly/disassembly orders are consistent with available experimental data.

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Lu, Y., Liu, X., Zhang, Z.. 2024-01-26. Predicting the Assembly Order of Protein Complexes by Multi-Temperature Coarse-Grained Simulations. https://doi.org/10.1101/2024.01.24.576999

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