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Molecular mechanisms from reaction coordinate graph enabled multidimensional free energies illustrated on water dimer hydrogen bonding.
Tomás Bruce-Chwatt
Kevin J. Naidoo
Published in:
J. Comput. Chem. (2022)
Keyphrases
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graph cuts
graph theory
protein interaction
spanning tree
markov random field
random walk
graph mining
data mining
weighted graph
protein protein interactions
minimum spanning tree
molecular mechanisms
computational methods