Putting the Pieces Together: Integrative Modeling Platform Software for Structure Determination of Macromolecular Assemblies

摘要

Building models of a biological system that are consistent with the myriad data available is one of the key challenges in biology. Modeling the structure and dynamics of macromolecular assemblies, for example, can give insights into how biological systems work, evolved, might be controlled, and even designed. Modeling can also suggest future experiments. Unfortunately, current publishing norms make it hard to build on published models, because such models are often not available in usable form and because it is hard to publish refinements of others' models. Here, we present steps towards a future in which a scientist can read a paper, download a script, add new data, and see how the new data improve the published model. Integrative structure modeling casts the building of structural models as a computational optimization problem, for which information about the assembly is encoded into a scoring function that evaluates candidate models. We describe our software suite, Integrated Modeling Platform, and invite members of the scientific community to use it, improve on it, and apply it to their own scientific problems of interest.