MOLE 2.5online introduction page
MOLEonline 2.5 web interface provides a direct access to MOLE 2.5 functionality and enables on-line and easy-to-use interactive channel analysis.
MOLE 2.5 is an universal toolkit for rapid and fully automated location and characterization of channels, tunnels and pores in (bio)macromolecular structures.
MOLEonline 2.5 features
- Channel calculation three times quicker than previous version of MOLE
- Automatic active site identification for enzymes using CSA
- Interactive visualization of structure and channels with Jmol
- Interactive selection of starting points from the sequence or set of residues
- Automatic detection of starting points in cavities
- Visualization of starting points
- Cavity and molecular surface visualization
- Tunnel size profile
- Analysis of residues lining channels along with sidechain/mainchain resolution with physicochemical properties (charge, polarity, hydropathy, hydrophobicity, mutability, etc.)
- Results download in form of report, channel export in format of PDB and pymol python script
- Free of charge
Additional features of MOLE 2.5 standalone application
- Additional powerful selection options for structure preparation prior channel calculation
- Comparison of channels in several different structures
- Selection of channels to a specific exit
- Vizualization of cavities and unconnected voids
- Powerful visualization engine with 3D option
Windows desktop version and Windows, Linux and Mac OS command line version can be downloaded on webchem site.