Predicting structures of small proteins

needIdentificationForThisStructureMELDxMD predicts structures of peptides and small proteins. You tell it vague information, like: “make a hydrophobic core” or “make secondary structures that are consistent with webserver predictions.” Then MELD accelerates the MD to satisfy it. MELD is designed to preserve correct MD free energies [Perez et al. Proc Natl Acad Sci USA, 2015; Perez et al. J Chem Phys, 2015; Perez et al. WIREs Comput Mol Sci, 2017].

AllTstructures-ganged
MELDxMD is so fast that it finds native structures successfully in CASP, the blind protein-structure prediction competition [Perez et al. Science Advances, 2016].