10.6084/M9.FIGSHARE.11826834.V1
Hendrik Heinz
Wonpil Im
Ellad Tadmor
Cyberloop for Accelerated Bionanomaterials Design
<p>This project aims at building a sustainable computational
infrastructure for all-atom simulations of compounds and multiphase materials
across the periodic table in high accuracy up to the 1000 nm scale. Cyberloop
consolidates previously disconnected platforms for soft matter and solid state
simulations (IFF, OpenKIM, and CHARMM-GUI) into a single unified framework. The
new integrated infrastructure will enable users to set up complex
bionanomaterial configurations, select reliable force fields, generate input
scripts for popular simulation platforms, and assess the uncertainty in the
results. Innovations include automated charge assignment protocols and file
conversions, expansion of the Interface force field (IFF) and surface model
databases, extension of the Open Knowledgebase of Interatomic Models (OpenKIM)
to bonded force fields and AI-based force field selection tools, and
development of new Nanomaterial Builder and Bionano Builder modules in
CHARMM-GUI. Cyberloop supports the discovery of the next generation of
therapeutics, materials for energy conversion, and ultrastrong composites, and
trains an interdisciplinary, diverse, and cyber-savvy workforce.</p>
30402 Biomolecular Modelling and Design
Computational Chemistry
30603 Colloid and Surface Chemistry
30799 Theoretical and Computational Chemistry not elsewhere classified
30307 Theory and Design of Materials
figshare
2020
2020-02-08
2020-02-08
Poster
1975354 Bytes
10.6084/m9.figshare.11826834
CC BY 4.0