Flexible protein–ligand docking by global energy optimization in internal coordinates

✍ Scribed by Totrov, Maxim; Abagyan, Ruben

• Publisher: John Wiley and Sons
• Year: 1997
• Tongue: English
• Weight: 352 KB
• Volume: 29
• Category: Article
• ISSN: 0887-3585
• DOI: 10.1002/(sici)1097-0134(1997)1+<215::aid-prot29>3.0.co;2-q

✦ Synopsis

Eight protein-ligand complexes were simulated by using global optimization of a complex energy function, including solvation, surface tension, and side-chain entropy in the internal coordinate space of the flexible ligand and the receptor side chains [Abagyan, R.