OpenABC enables flexible, simplified, and efficient GPU accelerated simulations of biomolecular condensates.

ABSTRACT: Biomolecular condensates are important structures in various cellular processes but are challenging to study using traditional experimental techniques. In silico simulations with residue-level coarse-grained models strike a balance between computational efficiency and chemical accuracy. They could offer valuable insights by connecting the emergent properties of these complex systems with molecular sequences. However, existing coarse-grained models often lack easy-to-follow tutorials and are implemented in software that is not optimal for condensate simulations. To address these issues, we introduce OpenABC, a software package that greatly simplifies the setup and execution of coarse-grained condensate simulations with multiple force fields using Python scripting. OpenABC seamlessly integra

SUBMITTER: Liu S 

PROVIDER: S-EPMC10513381 | biostudies-literature | 2023 Sep

REPOSITORIES: biostudies-literature