Speaker: Vikram Mulligan, Ph.D., Research Scientist, Systems Biology
Topic: Next-generation software for heteropolymer design and structure prediction
For decades, the Rosetta software suite has been one of the foremost software packages for designing protein folds, predicting protein structures, and carrying out other modelling tasks. In the past decade, Rosetta has also been generalized to permit artificial heteropolymers, built from synthetic building-blocks, to be designed. This has proven useful for the design of peptide and peptoid macrocycles intended for use as drugs. However, the Rosetta software’s age is beginning to limit its usability, applicability to new problems, and ability to use modern hardware efficiently. In this presentation, I will discuss lessons learned from Rosetta development that apply to other scientific software development projects. I will also introduce the Masala software suite, a new heteropolymer modelling software project aiming to build more modern software architecture intended to address Rosetta’s technical deficiencies.