New Tool Unlocks Faster Drug Discovery by Simulating How Proteins Work
Researchers have launched a free online platform that instantly models how any membrane protein behaves in a cell, slashing the time needed to understand drug targets. The breakthrough combines artificial intelligence with molecular simulation, enabling pharmaceutical companies and biotech firms to accelerate the early stages of drug development without expensive lab work.
Originaltitel: Memprot.GPCR-ModSim: modelling and simulation of membrane proteins in a nutshell
<p>Memprot.GPCR-ModSim leverages our previous web-based protocol, which was limited to class-AG protein-coupled receptors, to become the first one-stop web server for the modelling and simulation of any membrane protein system. Motivated by the exponential growth of experimental structures and the breakthrough of deep-learning-based structural modelling, the server accepts as input either a membrane-protein sequence, in which case it reports the associated AlphaFold model, or a 3D (experimental, modelled) structure, including quaternary complexes with associated proteins and/or ligands of any kind. In both cases, the molecular dynamics (MD) protocol produces a membrane-embedded, solvated, and equilibrated system, ready to be used as a starting point for further MD simulations, including ligand-binding free energy calculations.</p>