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A QM/MM simulation study of transamination reaction at the active site of aspartate aminotransferase: Free energy landscape and proton transfer pathways.
Sindrila Dutta Banik
Arindam Bankura
Amalendu Chandra
Published in:
J. Comput. Chem. (2020)
Keyphrases
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simulation study
energy landscape
website
monte carlo
simulated annealing
coarse grained
fine grained
monte carlo simulation
energy function
knowledge transfer
signal transduction pathways
high throughput
biological pathways