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Binding free energies for the SAMPL8 CB8 "Drugs of Abuse" challenge from umbrella sampling combined with Hamiltonian replica exchange.
Daniel Markthaler
Hamzeh Kraus
Niels Hansen
Published in:
J. Comput. Aided Mol. Des. (2022)
Keyphrases
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higher order
load balancing
markov random field
image segmentation
sampling strategies
sampling strategy
sample size
graph cuts
information systems
distributed systems
monte carlo
active learning
energy minimization
random sampling
information exchange
combining multiple
sampling methods
database systems