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| 001 | 1050137 | ||
| 005 | 20260106202636.0 | ||
| 024 | 7 | _ | |a 10.34734/FZJ-2025-05841 |2 datacite_doi |
| 037 | _ | _ | |a FZJ-2025-05841 |
| 041 | _ | _ | |a English |
| 100 | 1 | _ | |a Mohanty, Sandipan |0 P:(DE-Juel1)132590 |b 0 |e Corresponding author |u fzj |
| 111 | 2 | _ | |a IAS Retreat |c Jülich |d 2025-05-27 - 2025-05-27 |w Germany |
| 245 | _ | _ | |a Protein Folding and Design using Quantum Annealing |
| 260 | _ | _ | |c 2025 |
| 336 | 7 | _ | |a Conference Paper |0 33 |2 EndNote |
| 336 | 7 | _ | |a INPROCEEDINGS |2 BibTeX |
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| 520 | _ | _ | |a Using a simple lattice model with a 2 letter amino acid alphabet (H: hydrophobic and P: polar), we have explored the important biophysical problems of protein folding and protein design. Our formulation of these problems features a simple algebraic form for the Hamiltonian irrespective of the system size and composition. Since exact results are available from for lattice HP chains up to a size of 30, we were able to thoroughly validate our approach. The D-Wave advantage quantum annealer successfully identifies the ground state of the HP model protein chain in 100% of cases. For a few longer protein chains with up to 64 amino acids, where exact enumerations were not available but extensive Monte Carlo studies exist, the D-Wave hybrid annealer found the correct ground states within minutes, once again with a 100% success rate. Applying the same technique to the protein design problem, we found novel HP protein sequences with the same ground state as the largest systems we studied for folding. In contrast to the sequences used for folding, some of our newly found sequences had unique rather than degenerate ground states. |
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| 856 | 4 | _ | |u https://juser.fz-juelich.de/record/1050137/files/Mohanty_IAS2025_ProteinFolding.pdf |y OpenAccess |
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