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A multicore QM/MM approach for the geometry optimization of chromophore aggregate in protein.
Yasuomi Kiyota
Jun-Ya Hasegawa
Kazuhiro Fujimoto
Ben Swerts
Hiroshi Nakatsuji
Published in:
J. Comput. Chem. (2009)
Keyphrases
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optimization algorithm
protein sequences
rms error
optimization problems
global optimization
protein structure
constrained optimization
real time
computer systems
amino acids
shared memory
predicting protein
subcellular localization