Cresset, provider of chemistry software and services, has announced a new release of the XedTools package, including the next generation of the popular XED force field. The XedTools package contains command line utilities for studying molecular interactions using the XED molecular mechanics force field.
This release brings an update to the free XedMin tool so that ligands can now be minimised within a protein context, giving significantly more accurate modelling of protein ligand interactions.
The new XED force field incorporates:
- Enhanced description of aromatic-halogen interactions, an area of active interest to chemists designing novel medicines;
- A completely analogue system for dealing with nitrogen atoms, enabling a smooth transition from pyramidal to planar geometries; and
- An extension of the supported elements to enable the modelling of compounds with new mechanisms of action such as boronates.