vmullig / ndm1_design_scripts
Scripts used for Mulligan et al. (2020): Computationally-designed peptide macrocycle inhibitors of New Delhi metallo-beta-lactamase 1
☆17Updated 3 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
- Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file☆32Updated 11 months ago
- An open-source library for the analysis of protein interactions.☆29Updated 3 years ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆31Updated last month
- PyDock Tutorial☆30Updated 6 years ago
- Fraction of Common Contacts Clustering Algorithm for Protein Structures☆26Updated 3 years ago
- ☆32Updated 11 months ago
- Cyclic-peptide - protein complexes benchmark and associated scripts and data☆11Updated 7 months ago
- ☆18Updated 2 years ago
- ☆31Updated last year
- A Motif Hash Based Method for Matching Crosslinkers into Peptides and Proteins☆18Updated last year
- Analysis of contacts in molecular dynamics trajectories☆42Updated 5 years ago
- Binding pocket optimization based on force fields and docking scoring functions☆31Updated last week
- ☆13Updated 2 years ago
- Python package for the analysis of natural and modified peptides using a set of modules to study their sequences☆32Updated 2 months ago
- Some Rosetta Scripts that allow for various simple tasks☆13Updated 5 years ago
- ☆28Updated last year
- PepFun 2.0: improved protocols for the analysis of natural and modified peptides☆22Updated last year
- ☆16Updated 2 months ago
- Automated construction of protein chimeras and their analysis.☆14Updated last year
- Making Protein folding accessible to all!☆22Updated last year
- Collection of Python scripts to setup and run simulations with OpenMM☆16Updated 4 years ago
- A collection of useful tutorials for Protein Science☆17Updated 9 years ago
- A repository for the development of data analysis tools for replica exchange molecular dynamics (REMD) simulations☆13Updated 2 years ago
- Fully automated high-throughput MD pipeline☆57Updated this week
- Integrative modeling of PROTAC-mediated ternary complex☆24Updated 2 years ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆27Updated 9 months ago
- ☆34Updated 11 months ago
- ☆85Updated last month
- Tool to design cyclic peptides that mimic proteins and target their binding partners.☆10Updated 8 months ago
- A deep learning framework for predicting interactions between protein-protein interaction targets and modulators☆15Updated last year