Biophysical Society Thematic Meeting | Trieste 2024

Emerging Theoretical Approaches to Complement Single-Particle Cryo-EM

Poster Abstracts

2-POS Board 2 MOORHEN AND BLENDCOOTAN APPLICATION OF THE COOT LIBRARIES FOR THE WEB AND IN BLENDER Lucrezia Catapano 1 ; Paul Emsley 1 ; Stuart McNicholas 2 ; Filomeno Sanchez Rodriguez 2 ; 1 MRC Laboratory of Molecular Biology, Structural Studies, Cambridge, United Kingdom 2 University of York, York, United Kingdom The interactive molecular modelling program, Coot, has recently undergone a redesign so that the libraries are available via a Python API and JavaScript/Web Assembly. These libraries provide the modelling, refinement, validation and analysis functions of Coot in the web-based application Moorhen (moorhen.org). Moorhen is a client-side-only app. This means it is 100% private. The validation tools provide scores for rotamers, Ramachandran and density fit analysis. Tools particularly useful for cryo-EM include molecular placement with jiggle-fit and real-space refinement model-morphing using local distance restraints. Molecular graphics include ribbon diagrams, molecular surfaces and chemistry-aware bond representation (aromaticity and delocalisation). The lighting model includes screen-space ambient occlusion and shadows. Additionally, the Python API offers a framework to integrate Coot functions into Blender, enabling macromolecular model and map representations within the 3D graphics program. All of the meshes/molecular representations that one can create in Moorhen can be generated in BlendCoot. By exploiting the ray tracing renderer of Blender, it is possible to generate pleasing/realistic images and animations.

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