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SAMPL7: Host-guest binding prediction by molecular dynamics and quantum mechanics.
Yigitcan Eken
Nuno M. S. Almeida
Cong Wang
Angela K. Wilson
Published in:
J. Comput. Aided Mol. Des. (2021)
Keyphrases
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quantum mechanics
molecular dynamics
scientific data
high performance computing
particle swarm optimisation
quantum probability
virtual machine
protein folding
database
artificial intelligence
peer to peer
fault tolerant
decision theory
molecular dynamics simulations