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MDAnalysis - interoperable analysis of biomolecular simulations in Python
MDAnalysis is one of the most widely-used Python libraries for the analysis of biomolecular simulations and structures, underpinning analysis workflows in academia and industry. In this talk, we will introduce MDAnalysis, showcase popular core features as well as exciting new developments in the recent 2.0 release, such as converters for the RDKit and OpenMM libraries, and workflows for parallel analysis. We will discuss future directions for improving and expanding the MDAnalysis ecosystem, with a focus on improved performance, interoperability, and enabling the development of downstream toolkits.
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