SCWRL is the program for prediction of protein side-chain conformations. SCWRL is based on a new algorithm and new potential function that results in improved accuracy at reasonable speed. This has been achieved through: 1) a new backbone-dependent rotamer library based on kernel density estimates; 2) averaging over samples of conformations about the positions in the rotamer library; 3) a fast anisotropic hydrogen bonding function; 4) a short-range, soft van der Waals atom-atom interaction potential; 5) fast collision detection using k-discrete oriented polytopes; 6) a tree decomposition algorithm to solve the combinatorial problem; and 7) optimization of all parameters by determining the interaction graph within the crystal environment using symmetry operators of the crystallographic space group.
- Windows / Mac OsX / Linux
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G. G. Krivov, M. V. Shapovalov, and R. L. Dunbrack, Jr.
Improved prediction of protein side-chain conformations with SCWRL4.