tiwarylab / af2raveLinks
Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2
☆49Updated this week
Alternatives and similar repositories for af2rave
Users that are interested in af2rave are comparing it to the libraries listed below
Sorting:
- ☆68Updated last year
- A benchmark for 3D biomolecular structure prediction models☆59Updated 2 months ago
- Composing Unbalanced Flows for Flexible Docking and Relaxation (ICLR 2025)☆43Updated 3 weeks ago
- mdml: Deep Learning for Molecular Simulations☆43Updated last month
- Convert coarse-grained protein structure to all-atom model☆40Updated last month
- Structure prediction and design of proteins with noncanonical amino acids☆78Updated last week
- A benchmark dataset for protein-ligand co-folding prediction☆23Updated 5 months ago
- Extension of ThermoMPNN for double mutant predictions☆36Updated last week
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆48Updated 2 months ago
- ☆37Updated 2 weeks ago
- Fully automated high-throughput MD pipeline☆61Updated 3 weeks ago
- FeatureDock is a protein-ligand docking software guided by physicochemical feature-based local environment learning using Transformer☆33Updated 9 months ago
- ☆32Updated last year
- Quick mapping of Uniprot sequences to PDB structures☆32Updated 3 months ago
- Data sharing for High-throughput Prediction of Changes in Protein Conformational Distributions with Subsampled AlphaFold2☆39Updated last year
- Modelling protein conformational landscape with Alphafold☆51Updated 2 weeks ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆72Updated this week
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆47Updated 5 months ago
- Graph Attention Site Prediction (GrASP): Identifying Druggable Binding Sites Using Graph Neural Networks with Attention☆51Updated 3 weeks ago
- ☆45Updated 2 months ago
- ☆48Updated 2 months ago
- Benchmarking code accompanying the release of `bioemu`☆32Updated this week
- scripts to find PBD structures for cancer driver proteins☆31Updated 4 months ago
- Python code to run Thermal Titration Molecular Dynamics (TTMD) simulations☆19Updated 10 months ago
- ☆28Updated last year
- ☆33Updated 9 months ago
- Fast and accurate molecular docking with an AI pose scoring function☆40Updated last year
- Novel estimator for the change in stability upon point mutation in monomeric and multimeric proteins.☆51Updated last month
- Input files for GROMACS tutorials written for the Journal of Physical Chemistry B☆20Updated 11 months ago
- pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the Univer…☆71Updated 5 months ago