Macs in Chemistry

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MOE Update

Chemical Computing Group have announced that MOE 2010.10 will be sent out on the first week of December. Some of the new and enhanced capabilities in MOE 2010.10 are:
 
Streamlined Interactive Modeling Interface
- Toggle ligands, proteins and surfaces on/off
- Analyze and optimize multiple ligand:receptor complexes
- Create surfaces, calculate properties and display substitution points
 
Integration of NAMD Engine in MOE
- Export parameters and scripts automatically
- Import NAMD trajectories into MOE database
- Run simulations on a cluster with restart capability
 
Structure-Based Medicinal Chemistry Transformations
- Transform molecules in 3D using reaction style rules
- Refine structures in an active site and apply 3D filters
- Integrated with scaffold replacement, fragment linking, growing and BREED
 
Enhanced Graphics
- Faster real-time GPU ray-tracing
- 3D Stereo with anaglyph glasses
- Clip molecular surfaces only
 
Non-bonded Interaction Visualization
- Display H-bonds, CH…X, proton-π and VdW interactions
- Show strengths or energies and set thresholds
- Control visualization for ligand, receptor and solvent combinations
 
Kinase Database and Explorer
- Search database of 3D aligned kinase structures
- Add in-house structures with automated protocol
- Browse kinases by core, pocket or canonical structural views
 
A full version of the MOE 2010.10 press release is available at
www.chemcomp.com
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