TY  - GEN
AU  - Lee,Hsing-Chou
AU  - Hsu,Wen-Chi
AU  - Liu,An-Lun
AU  - Hsu,Chia-Jen
AU  - Sun,Ying-Chieh
TI  - Using thermodynamic integration MD simulation to compute relative protein-ligand binding free energy of a GSK3β kinase inhibitor and its analogs
SN  - 1873-4243
PY  - 2015///0212
KW  - Catalytic Domain
KW  - Glycogen Synthase Kinase 3
KW  - antagonists & inhibitors
KW  - Glycogen Synthase Kinase 3 beta
KW  - Humans
KW  - Hydrogen Bonding
KW  - Molecular Dynamics Simulation
KW  - Protein Binding
KW  - Protein Kinase Inhibitors
KW  - chemistry
KW  - Protein Structure, Secondary
KW  - Thermodynamics
KW  - Thienopyridines
N1  - Publication Type: Journal Article; Research Support, Non-U.S. Gov't
UR  - https://doi.org/10.1016/j.jmgm.2014.04.010
ER  -