What's new in DOCK 6.0

From DISI
Jump to navigation Jump to search

The new features of DOCK 6 include: additional scoring options during minimization; DOCK 3.5 scoring-including Delphi electrostatics, ligand conformational entropy corrections, ligand desolvation, receptor desolvation; Hawkins-Cramer-Truhlar GB/SA solvation scoring with optional salt screening; PB/SA solvation scoring; AMBER scoring-including receptor flexibility; the full AMBER molecular mechanics scoring function with implicit solvent; conjugate gradient minimization and molecular dynamics simulation capabilities.