PyCHARMM: Embedding CHARMM Functionality in a Python Framework.

ABSTRACT: CHARMM is rich in methodology and functionality as one of the first programs addressing problems of molecular dynamics and modeling of biological macromolecules and their partners, e.g., small molecule ligands. When combined with the highly developed CHARMM parameters for proteins, nucleic acids, small molecules, lipids, sugars, and other biologically relevant building blocks, and the versatile CHARMM scripting language, CHARMM has been a trendsetting platform for modeling studies of biological macromolecules. To further enhance the utility of accessing and using CHARMM functionality in increasingly complex workflows associated with modeling biological systems, we introduce pyCHARMM, Python bindings, functions, and modules to complement and extend the extensive set of modeling tools and me

SUBMITTER: Buckner J 

PROVIDER: S-EPMC10504603 | biostudies-literature | 2023 Jun

REPOSITORIES: biostudies-literature