mdtraj / nmaLinks
Normal Mode Analysis for Macromolecules
☆17Updated 8 years ago
Alternatives and similar repositories for nma
Users that are interested in nma are comparing it to the libraries listed below
Sorting:
- Using Gomacs from IPython notebook☆20Updated 11 years ago
- open toolbox for structural comparison☆13Updated 7 years ago
- pyRMSD is a small Python package that aims to offer an integrative and efficient way of performing RMSD calculations of large sets of str…☆27Updated 5 years ago
- Automated omics-scale protein modeling and simulation setup.☆53Updated 4 years ago
- Integrating Molecular Simulation and Experimental Data☆25Updated 4 years ago
- mGPfusion is a Gaussian process based method for predicting stability changes upon single and multiple mutations of proteins that comple…☆15Updated 7 years ago
- Utilities for interacting with PubChem☆18Updated 10 years ago
- Use AlphaFold by Deep Mind in Batch Mode + Multiprocessing☆23Updated 4 years ago
- GNN models and Datasets for Halogen BDEs☆11Updated 2 years ago
- Model Evaluation Toolkit☆27Updated 6 years ago
- Graph Inference on MoLEcular Topology☆26Updated 2 years ago
- PCA and normal mode analysis of proteins☆20Updated last year
- Matrix factorization and deep learning for molecular property prediction☆13Updated 6 years ago
- Challenge inputs, details, and results for the SAMPL6 series of challenges☆54Updated 3 years ago
- A novel approach to pose selection in protein-ligand docking based on graph theory.☆20Updated 9 years ago
- Build conformational representations of Intrinsically Disordered Proteins and Regions by a guided sampling of the protein torsion space☆29Updated last month
- Membrane protein builder and parameterizer☆19Updated last year
- Partial Charge assignment for Molecular Dynamics☆23Updated last month
- Constant pH simulation with OpenMM☆16Updated 9 months ago
- Python script that creates 2D protein-ligand interaction images☆14Updated 7 years ago
- This repo contains the collection of codes to find designer interfacial mutations☆17Updated 2 years ago
- Differentiable molecular simulation of proteins with a coarse-grained potential☆56Updated 9 months ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆43Updated last year
- COSMO: COarse-grained Simulation of intrinsically disordered prOteins with openMM☆15Updated 4 months ago
- Get access to our MD data files.☆30Updated 2 years ago
- faster docking☆19Updated 4 years ago
- MDToolbox: A MATLAB/Octave toolbox for statistical analysis of molecular dynamics trajectories☆26Updated 6 years ago
- OpenMM plugin to interface with XTB☆19Updated 2 months ago
- Protein-Ligand Interaction Fingerprints☆21Updated 5 years ago
- NMR Chemical Shifts from Molecular Dynamics Simulation☆14Updated 4 years ago