Innovations


MELD accelerates molecular simulations

MELD-accelerated Molecular Dynamics (MELDxMD) can do anything MD can do, only much faster: folding small proteins, computing ligand binding poses and affinities, aiding in structure determination with limited data, and exploring motions and mechanisms.

SEA water speeds accurate solvation free energies

Do you need a fast accurate way to calculate free energies of solvation of small molecules?  SEA Water (Semi-Explicit Assembly) is as fast as implicit-water and as physically accurate as TIP3P explicit, as validated in the blind prediction competition called SAMPL.