MR-REX (Molecular Replacement by Replica-EXchange Monte Carlo simulation) is a method for performing molecular replacement in X-ray crystallography diffraction. The method is designed to search for the optimal placement of target structural models through replica-exchange Monte Carlo simulations; this enables cooperative rotation and translation movements, and simultaneous clash and occupancy optimization, which can often improve the success rate of molecular replacement on low-accuracy structure models, compared to traditional MR approaches. The input for the MR-REX program is a protein structure and a cif structure factor file, where output contains multiple structural conformations of the target protein structure placed in the unit cell (see an example of MR-REX output. Questions and suggestions about the MR-REX server can be posted at the Service System Discussion Board, where some members will study and answer the questions accordingly.
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