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Leveraging symmetry to predict self-assembly of multiple polymers
- Source :
- Chemical Physics Letters. 683:347-351
- Publication Year :
- 2017
- Publisher :
- Elsevier BV, 2017.
-
Abstract
- Protein self-assembly is fundamental to biological function and disease. Experimentally, the atomic-level structure is difficult to obtain and the assembly mechanism is poorly understood. The large number of possible states accessible to such systems limits computational prediction. Here, I introduce a new computational approach that enforces conformational symmetry, whereby all chains in the system adopt the same conformation. Using this approach on a 2D lattice, a designed multi-chain conformation is found more than four orders of magnitude faster than existing approaches. Furthermore, the free energy landscape can be efficiently computed, showing potential for enabling atomistic prediction of protein self-assembly.
- Subjects :
- 0301 basic medicine
chemistry.chemical_classification
Quantitative Biology::Biomolecules
General Physics and Astronomy
Energy landscape
Polymer
03 medical and health sciences
030104 developmental biology
0302 clinical medicine
chemistry
Computational chemistry
Lattice (order)
Self-assembly
Statistical physics
Physical and Theoretical Chemistry
030217 neurology & neurosurgery
Subjects
Details
- ISSN :
- 00092614
- Volume :
- 683
- Database :
- OpenAIRE
- Journal :
- Chemical Physics Letters
- Accession number :
- edsair.doi...........9d549f9986af668b5e5259597399a0fd