On this page you can find useful downloads concerning MD simulations and docking.
A program to calculate the desolvation penalties of small probes in cavities to identify possible binding sites of small ligands.
Benchmark and computer code for the GRADSCOPT tool to design scoring functions for molecular docking.
Five parts of the attract benchmark for the GRADSCOPT tool. Contains decoys from Attract for 164 protein-protein complexes to create scoring potentials with the GRADSCOPT tool kit. All parts are needed!
The tar-file includes a python program for the analysis of DNA flexibility using a multimodal Ising model according to Liebl & Zacharias, to be published. It also includes data files and an example application.
The current source code of the docking program attract.
Download of the ATTRACT-Docking Program (Fortran-Version, full source code and manual)