Published October 21, 2024 | Version v1
Dataset Open

Digital Design and Discovery of Biological Metal-Organic Frameworks for Gas Signaling

Authors/Creators

  • 1. ROR icon National University of Singapore

Description

This repository contains the structures, features and compositions of Bio-hMOFs database.

  1. Fragments and Composition: Contains the building block fragments used to generate the Bio-hMOFs.
  2. Structures-CIFs: Contains the structures of Bio-hMOFs
  3. Geometric and RACs: Contains the geomtric and RACs features of Bio-hMOFs
  4. Adsorption Capacity: Contains the adsorption uptake of NO and CO adsorption simulated under 298K under 1 bar and 10 bar.
  5. Mechanical Properties; Computed mechanical properties

Files

Bio-hMOF-v1.zip

Files (718.2 MB)

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