NEW & ENHANCED FEATURES IN MOE 2012.10

Integrated Protein Engineering Applications

• Residue scanning to identify critical residues for affinity
• Search for optimal mutations to modulate thermostability
• Predict hydrophobic and electrostatic hot spots with the protein Patch Analyzer

Domain Motif Searching

• Compare protein domains based on secondary structure elements
• Search proteins for secondary structure sub-geometries
• Identify similarities independent of sequence

Amber12:EHT: New Force Field for Biopolymers and Small Molecules

• Amber12 parameters for proteins and nucleic acids
• Extended Hückel Theory parameterization of small molecules
• More precise treatment of resonance and substituent effects

Reaction-based Library Enumeration and Screening

• New reaction engine combined with library enumeration or sampling
• Sketch reactions or core/R-group libraries
• Screen products with 2D or 3D filters (educts & products)

Usability Enhancements

• Docked System Manager with control over surfaces
• Undo, redo, keyboard shortcuts, configurable mouse, drag & drop, etc.
• 2D sketcher integration with MOE Window