svats73 / mdmlLinks
mdml: Deep Learning for Molecular Simulations
☆47Updated 5 months ago
Alternatives and similar repositories for mdml
Users that are interested in mdml are comparing it to the libraries listed below
Sorting:
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆59Updated 2 weeks ago
- Structure prediction and design of proteins with noncanonical amino acids☆108Updated last week
- ☆69Updated last year
- Graph Attention Site Prediction (GrASP): Identifying Druggable Binding Sites Using Graph Neural Networks with Attention☆54Updated 4 months ago
- A benchmark for 3D biomolecular structure prediction models☆66Updated 5 months ago
- ☆74Updated last week
- Quick mapping of Uniprot sequences to PDB structures☆34Updated 6 months ago
- Convert coarse-grained protein structure to all-atom model☆46Updated 4 months ago
- Novel estimator for the change in stability upon point mutation in monomeric and multimeric proteins.☆56Updated 5 months ago
- Modelling protein conformational landscape with Alphafold☆53Updated 2 months ago
- Composing Unbalanced Flows for Flexible Docking and Relaxation (ICLR 2025)☆50Updated 4 months ago
- Data sharing for High-throughput Prediction of Changes in Protein Conformational Distributions with Subsampled AlphaFold2☆39Updated last year
- Automatic Retrieval and ClusTering of Interfaces in Complexes from 3D structural information☆32Updated 3 weeks ago
- code for SeqDance/ESMDance, biophysics-informed protein language models☆41Updated 6 months ago
- Benchmarking code accompanying the release of `bioemu`☆46Updated 3 months ago
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆31Updated last month
- ☆34Updated last year
- Fast and accurate molecular docking with an AI pose scoring function☆42Updated last year
- Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file☆35Updated 3 months ago
- A benchmark dataset for protein-ligand co-folding prediction☆35Updated 2 months ago
- Structure prediction of alternative protein conformations☆80Updated 8 months ago
- ☆45Updated 5 months ago
- A python module to plot secondary structure schemes☆25Updated 2 years ago
- Fully automated high-throughput MD pipeline☆81Updated last month
- pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the Univer…☆71Updated 3 weeks ago
- Python package for the analysis of natural and modified peptides using a set of modules to study their sequences☆40Updated 2 weeks ago
- ☆65Updated 6 months ago
- Histidine Protonation State Optimizer for setting up MD simulations based on semi-empirical QM resonance☆20Updated 3 weeks ago
- Deep generative modeling of protein structural ensembles☆28Updated last month
- Ligand-Protein Interaction Mapping☆62Updated 5 months ago