Accurate force field parameters for molecular modelling
The Automated force field Topology Builder (ATB) facilitates the generation, validation and refinement of force field parameters for use in molecular modelling applications such as the simulation of biomolecular systems (e.g. proteins, lipids, nucleic acids, and carbohydrates), predicting the morphology of novel material (e.g. organic semi-conductors) and computational drug design.
The ATB utilises data from quantum mechanical calculations including the 3D optimised geometry, electrostatic potential energy surface and the Hessian in conjunction with molecular graph analysis to assign parameters and generate all atom and united atom topology files for use in a range of modelling packages including GROMOS, GROMACS, LAMMPS, CNS, Phenix, Refmac5, as well as APBS.
Key features
- Consistent and transferable parameters achieving high accuracy and predictive power with fewer terms
- Robust, well validated and transparent parameterisation strategy
- Predictive over large datasets without use of molecule specific scaling factors
- ATB algorithm optimised using database of over 250,000 drug-like molecules.