Sampling a Rare Protein Transition Using Quantum Annealing
Danial Ghamari,
Roberto Covino,
Pietro Faccioli
Abstract:Simulating spontaneous structural rearrangements in macromolecules with classical molecular dynamics is an outstanding challenge. Conventional supercomputers can access time intervals of up to tens of μs, while many key events occur on exponentially longer time scales. Path sampling techniques have the advantage of focusing the computational power on barriercrossing trajectories, but generating uncorrelated transition paths that explore diverse conformational regions remains a problem. We employ a hybrid paths… Show more
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