FuncLib is an automated method to design and rank epistatic multipoint mutants at enzyme active sites using phylogenetic analysis and Rosetta atomistic design calculations.
FuncLib starts by computing single-point active-site mutations that are likely to be tolerated, and then exhaustively models each combination of mutants, ranks them by energy, and selects the top designs as recommendations for experimental testing.
After calculations, the user receives an email with the top scoring 50 designs as atomic coordinate and fasta files.
Since the method is exhaustive, as more mutations and positions are tested, the task becomes more computationally demanding. At this point, we only allow a maximum of half a million designs to be scored and ranked and the server will return an error if the number of designs that are implied by the tolerated sequence space exceeds this number.
We are developing methods for dealing with larger sequence spaces, and if that is necessary for your application, please contact us.