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QUANTUM
ANNEALING FOR
PROTEIN FOLDING &
DRUG DISCOVERY
WHAT ARE SOME
DISEASES WHERE WE
STILL DON'T HAVE A
SOLUTION FOR?
MORE THAN 60 MILLION
PEOPLE ARE IMPACTED BY
THESE DISEASES
Note: It's almost the size of France
UNFOLDED OR DAMAGED
PROTEIN AGGREGATIONS
CAN HAVE A CYTOTOXIC
EFFECT
Levinthal’s Paradox
How does protein folding happens so
rapidly?
How we end up having the same protein
conformations?
PHYSICAL
PROBLEM
COMPUTATIONAL
PROBLEM
We start from different conformations and we
end up by having one of them
PHYSICAL PROBLEM
Computing the full electronic wavefunction of
an average drug molecule numerically is
expected to take longer than the age of the
universe on any current supercomputers
COMPUTATIONAL PROBLEM
CONVENTIONAL APPROACH TO
PROTEIN FOLDING
Using Machine Learning to Predict Protein
Sequences
WHAT IF THE SIZE OF THE
PROBLEM BECOMES LARGER
THAN THAT?
WE NEED TO FIND
THE GLOBAL
MINIMUM
QUANTUM ANNEALING TO FIND
THE GLOBAL MINIMUM
PILLARS FOR
QUANTUM ANNEALING
The Hamiltonian
The Eigenspectrum
THE HAMILTONIAN
Image from D-Wave
THE EIGENSPECTRUM
Image from D-Wave
MONTE CARLO METHOD
WAYS WE
MEASURE GLOBAL
MINIMUM
"TURN ANCILLA" CONSTRUCTION
We map Proteins into a bidimensional
system because we would not have
enough qubits to do in other ways.
A three-dimensional space would
require Nlog(N) qubits.
N is the number of amino acids
INSING-TYPE HAMILTONIAN
ENCODING
FUTURE
POSSIBILITIES
Quantum annealing for protein folding & Drug Discovery

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Quantum annealing for protein folding & Drug Discovery