Uppsatser om protein docking

2 uppsatser

A targeted evaluation of OpenEye’s methods for virtual ligand screens and docking

Magisteruppsats · Högskolan i Skövde

… respect to re-generation of bound ligand modes was examined on ten different protein/ligand complexes from the Brookhaven Protein Data Bank. It was also examined if FRED is suitable as a screening tool since several other docking methods are used in such a way. Finally it was …

Datorbaserad analys av enzymdesign för Diels-Alder reaktioner

Magisteruppsats · KTH

This thesis has been focused around the Diels Alder reaction with the goal to design an enzyme catalyzed reaction pathway. To achieve this goal computer aided enzyme design was utilized. Common traditional methods of computational chemistry (B3LYP, MP2) do not do well when …