xuhuihuang / ts-dar
TS-DAR identifies transition states of protein conformational changes from MD simulations using hyperspherical embeddings in the latent space.
☆14Updated 5 months ago
Alternatives and similar repositories for ts-dar:
Users that are interested in ts-dar are comparing it to the libraries listed below
- Statistical models for biomolecular dynamics☆38Updated 6 months ago
- ☆68Updated 9 months ago
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆46Updated this week
- ☆28Updated last year
- an ultra-fast and accurate program for deterministic protein sidechain packing☆30Updated 2 months ago
- ☆57Updated last week
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆40Updated 3 weeks ago
- Python implementation of Dynamical Network Analysis☆13Updated last month
- Convert coarse-grained protein structure to all-atom model☆37Updated 10 months ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆41Updated 2 months ago
- ☆36Updated last year
- DLPacker☆31Updated 8 months ago
- ☆31Updated 6 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025]☆62Updated last week
- ☆45Updated 4 years ago
- Add CMAP parameters into common AMBER prmtop file☆13Updated 3 years ago
- ☆38Updated last year
- Analyse Nucleic Acids Structure and Simulations with baRNAba☆42Updated last year
- Force Fields☆57Updated 3 months ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆17Updated last year
- ☆16Updated 3 weeks ago
- ☆79Updated last year
- ☆41Updated last week
- ☆22Updated 8 months ago
- Adding hydrogens to molecular models☆40Updated 5 months ago
- Tutorials for non-Markovian dynamic models (qMSM and IGME) to study protein dynamics.☆23Updated 8 months ago
- Tools to build coarse grained models and perform simulations with OpenMM☆23Updated 2 years ago
- ☆13Updated 2 years ago
- Data sharing for High-throughput Prediction of Changes in Protein Conformational Distributions with Subsampled AlphaFold2☆39Updated 11 months ago
- FeatureDock is a protein-ligand docking software guided by physicochemical feature-based local environment learning using Transformer☆30Updated 6 months ago