MOLE 2.5

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.