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Accurate prediction of protonation state as a prerequisite for reliable MM-PB(GB)SA binding free energy calculations of HIV-1 protease inhibitors.
Kitiyaporn Wittayanarakul
Supot Hannongbua
Michael Feig
Published in:
J. Comput. Chem. (2008)
Keyphrases
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hiv protease
coarse grained
free energy
human immunodeficiency virus
hiv pr
protein protein interactions
fine grained
sequence analysis
linear support vector machines
drug resistance
encoding schemes
state space
computational methods
posterior distribution
fixed point
training set
support vector