Structure · dataset · 2025
Biomolecular Multiscale Simulation (BMS25) Dataset: Training Set for Neural Network Potentials for Electrostatic-Embedding QM/MM Settings
Listed in ETH Zürich Research Collection
Using an accelerated sampling approach, we generated the biomolecular multiscale simulation (BMS25) dataset with nearly 60'000 topologies and more than 1.5 million unique conformations of peptides and miniproteins as well as small molecules and transition states from chemical reactions.
Description
The dataset includes energies, gradients, and multipoles of solute molecules as well as gradients on solvent molecules at the wB97M-D4/ma-def2-TZVPP level of theory, enabling the development of multiscale neural network potentials for simulating large biomolecular systems.
Links
Where it is published
- ETH Zürich Research Collection record hdl.handle.net/20.500.11850/788484 ↗
landing page · from research collection ethz ch
- DOI doi.org/10.3929/ethz-c-000788484 ↗
DOI / persistent id · from research collection ethz ch
Catalogue records · 1
- OAI-PMH record research-collection.ethz.ch/oai?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai%3Awww.… ↗
metadata API · from research collection ethz ch
Topics
- From keywords
- Chemistry · Computer Science & AI · Earth & Environmental Science · Economics & Finance · Engineering · Humanities · Life Sciences · Materials Science · Mathematics & Statistics · Medicine & Health · Physics · Psychology & Behavioral Science · Social Science
- Inferred from text
- Biomolecular modelling and design 83% · Simulation 75%
Provenance · 1 source records, 20 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| ETH Zürich Research Collection | oai:www.research-collection.ethz.ch:20.500.11850/788484 | 11 d ago | JSON v1 |
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|---|---|---|---|
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| license | source · research collection ethz ch | connector:research_collection_ethz_ch@1.0.0 | /metadata/dc/rights |
| publication_date | source · research collection ethz ch | connector:research_collection_ethz_ch@1.0.0 | |
| title | source · research collection ethz ch | connector:research_collection_ethz_ch@1.0.0 | /metadata/dc/title |