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Can free energy calculations be fast and accurate at the same time? Binding of low-affinity, non-peptide inhibitors to the SH2 domain of the src protein.
Christophe Chipot
Xavier Rozanska
Surjit B. Dixit
Published in:
J. Comput. Aided Mol. Des. (2005)
Keyphrases
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free energy
amino acids
mass spectrometry
hiv protease
tandem mass spectra
mhc class ii
belief propagation
pairwise
protein protein interactions
mass spectra
dna binding
three dimensional
objective function
graph cuts
protein sequences
tandem mass spectrometry