Scientific Software
Updated 9 months ago
idpflex
idpflex: Analysis of Intrinsically Disordered Proteins by Comparing Simulations to Small Angle Scattering Experiments - Published in JOSS (2018)
Mathematics
Scientific Software · Peer-reviewed
Updated 9 months ago
shapespyer
The project provides Python tool-chain and shell scripts for molecular simulation workflows: preparation, running and analysing molecular dynamics (MD) simulations of bio- and organic soft condensed matter.
3D
Atomistic simulations
Biochemistry
Colloidal Self-Assembly
Data Structures
Mesoscale
Modelling and Simulations
SAXS
Sample
atomisitc
automation
bash
biomolecular
biomolecular simulation
coarse-grain
coarse-grained
condensed matter
equilibration
framework
free software
full atom
full-atom
git
gitlab
library
molecular aggregates
molecular arrangement
molecular dynamics
molecular modeling
molecular structures
multiscale
multiscale modeling
numerical simulation
organic molecule
physical-chemistry
post-processing
post-simulation analyses
post-simulation analysis
python
python3
sans
sas
script
self-aggregation
self-assembly
shape
shapes
shapespyer
simulation
simulation-framework
smiles notation
smiles strings
soft matter
software development
template
workflow
workflow automation