Friday, November 8, 2013

Calculating Shieldings for Proteins

I'm just going to show some recent work on extending the Polarizable Embedding from being a focused QM/MM model into an approach to generate parameters for entire proteins or DNA. Here is a snapshot of the human protein GB3 (PDB: 2OED) with the central QM-fragment we are interested in - here LYS4 - shown in vdw-spheres. Also in the QM-region are neighbouring residues and stuff (side-chains and water) that binds to the central fragment of interest) all highlighted in cyan in sticks. The rest of the protein along with a lot of water is the MM-region. Only the protein is shown in a classical cartoon rendering.