Role of bridging water molecules in GSK3β-inhibitor complexes: insights from QM/MM, MD, and molecular docking studies.
Lu, Shao-Yong
Role of bridging water molecules in GSK3β-inhibitor complexes: insights from QM/MM, MD, and molecular docking studies. [electronic resource] - Journal of computational chemistry Jul 2011 - 1907-18 p. digital
Publication Type: Journal Article; Research Support, Non-U.S. Gov't
1096-987X
10.1002/jcc.21775 doi
Computer Simulation
Drug Design
Glycogen Synthase Kinase 3--antagonists & inhibitors
Glycogen Synthase Kinase 3 beta
Humans
Models, Molecular
Protein Binding
Protein Kinase Inhibitors--chemistry
Quantum Theory
Water--chemistry
Role of bridging water molecules in GSK3β-inhibitor complexes: insights from QM/MM, MD, and molecular docking studies. [electronic resource] - Journal of computational chemistry Jul 2011 - 1907-18 p. digital
Publication Type: Journal Article; Research Support, Non-U.S. Gov't
1096-987X
10.1002/jcc.21775 doi
Computer Simulation
Drug Design
Glycogen Synthase Kinase 3--antagonists & inhibitors
Glycogen Synthase Kinase 3 beta
Humans
Models, Molecular
Protein Binding
Protein Kinase Inhibitors--chemistry
Quantum Theory
Water--chemistry