Lee, Hsing-Chou <br/><br/>
Using thermodynamic integration MD simulation to compute relative protein-ligand binding free energy of a GSK3β kinase inhibitor and its analogs.  [electronic resource] 

 -  Journal of molecular graphics & modelling  Jun 2014 
 - 37-49 p.  digital 
<br/><br/> Publication Type: Journal Article; Research Support, Non-U.S. Gov't 
<br/><br/><label>ISSN: </label>1873-4243 
<br/><br/><label>Standard No.: </label>10.1016/j.jmgm.2014.04.010  doi 
<br/><br/><label>Subjects--Topical Terms: </label><br/>Catalytic Domain<br/>Glycogen Synthase Kinase 3--antagonists & inhibitors<br/>Glycogen Synthase Kinase 3 beta<br/>Humans<br/>Hydrogen Bonding<br/>Molecular Dynamics Simulation<br/>Protein Binding<br/>Protein Kinase Inhibitors--chemistry<br/>Protein Structure, Secondary<br/>Thermodynamics<br/>Thienopyridines--chemistry