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Balancing selectivity vs stability using molecular dynamics and umbrella sampling.
Jérémie Mortier
Elisabeth K. Nyakatura
Markus Miettinen
Carsten Baldauf
Gerhard Wolber
Beate Koksch
Published in:
J. Cheminformatics (2014)
Keyphrases
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molecular dynamics
high performance computing
molecular dynamics simulations
scientific data
protein folding
fluid flow