Software

FZJ-2023-00108

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png SPEADI: Scalable Protein Environment Analysis for Dynamics and Ions

de Bruyn, E. (Corresponding author)FZJ*

2022

This record in other databases:

Please use a persistent id in citations: doi:10.5281/ZENODO.7436712

Abstract: A Python package that aims to characterise the dynamics of local chemical environments from Molecular Dynamics trajectories of proteins and other biomolecules. Documentation:  fzj-jsc.github.io/speadi/ Host repository:  gitlab.jsc.fz-juelich.de/slbio/speadi Public Mirror:  github.com/FZJ-JSC/speadi

Keyword(s): Molecular Dynamics ; Protein Analysis ; RDF ; Radial Distribution Function ; Van Hove Function ; Time Resolved Radial Distribution Function ; TRRDF ; Intrinsically Disordered Proteins ; Ion Analysis

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Contributing Institute(s):

1. Jülich Supercomputing Center (JSC)

Research Program(s):

1. 5111 - Domain-Specific Simulation & Data Life Cycle Labs (SDLs) and Research Groups (POF4-511) (POF4-511)
2. HDS LEE - Helmholtz School for Data Science in Life, Earth and Energy (HDS LEE) (HDS-LEE-20190612) (HDS-LEE-20190612)

Appears in the scientific report 2022

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