vmullig / ndm1_design_scriptsLinks
Scripts used for Mulligan et al. (2020): Computationally-designed peptide macrocycle inhibitors of New Delhi metallo-beta-lactamase 1
☆19Updated 4 years ago
Alternatives and similar repositories for ndm1_design_scripts
Users that are interested in ndm1_design_scripts are comparing it to the libraries listed below
Sorting:
- Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file☆34Updated 2 months ago
- Analysis of contacts in molecular dynamics trajectories☆43Updated 5 years ago
- Scores for Hydrophobicity and Charges based on SASAs☆36Updated 3 months ago
- Binding pocket optimization based on force fields and docking scoring functions☆34Updated 5 months ago
- PyDock Tutorial☆33Updated 7 years ago
- Python package for the analysis of natural and modified peptides using a set of modules to study their sequences☆38Updated 2 months ago
- Fraction of Common Contacts Clustering Algorithm for Protein Structures☆27Updated 4 years ago
- Collection of tools to calculate properties of natural or synthetic peptides and proteins.☆41Updated last month
- PepFun 2.0: improved protocols for the analysis of natural and modified peptides☆25Updated 2 years ago
- Code for peptide ligand design with machine learning models.☆26Updated 9 months ago
- ☆34Updated 2 years ago
- Code for designing binders to flexible peptides with AlphaFold2 Hallucination☆28Updated last year
- code for IDR binding paper 2025☆51Updated 7 months ago
- Cyclic-peptide - protein complexes benchmark and associated scripts and data☆13Updated last year
- Structure prediction and design of proteins with noncanonical amino acids☆99Updated this week
- Data sharing for High-throughput Prediction of Changes in Protein Conformational Distributions with Subsampled AlphaFold2☆39Updated last year
- Physical energy function for protein sequence design☆33Updated 2 years ago
- PyPEF – Pythonic Protein Engineering Framework☆24Updated this week
- Physics-Guided All-Atom Diffusion Model for Accurate Protein-Ligand Complex Prediction☆74Updated 3 weeks ago
- Fully automated high-throughput MD pipeline☆70Updated 2 weeks ago
- An open-source library for the analysis of protein interactions.☆29Updated 3 years ago
- ☆42Updated last year
- A bundle of deep-learning packages for biomolecular structure prediction and design contributed to the Rosetta Commons☆36Updated 2 years ago
- RosettaDesign using PyRosetta☆32Updated 6 years ago
- Modelling protein conformational landscape with Alphafold☆52Updated 2 weeks ago
- Python code to automatically interact with PDBePISA web server☆11Updated 3 years ago
- ☆26Updated last month
- Some Rosetta Scripts that allow for various simple tasks☆14Updated 5 years ago
- Making Protein folding accessible to all!☆23Updated last year
- AutoDock CrankPep for peptide and disordered protein docking☆51Updated 4 years ago