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Role of bridging water molecules in GSK3β-inhibitor complexes: Insights from QM/MM, MD, and molecular docking studies.
Shao-Yong Lu
Yong-Jun Jiang
Jing Lv
Jian-Wei Zou
Tian-Xing Wu
Published in:
J. Comput. Chem. (2011)
Keyphrases
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hiv protease
coarse grained
molecular structure
molecular structures
fine grained
empirical studies
molecular interactions
chemical reactions
three dimensional
data mining
sequence analysis
managerial implications
ligand docking
clinical setting
encoding schemes
water quality
information technology