Lemkul-Lab / gmx_tutorials_jpcb
Input files for GROMACS tutorials written for the Journal of Physical Chemistry B
☆17Updated 7 months ago
Alternatives and similar repositories for gmx_tutorials_jpcb:
Users that are interested in gmx_tutorials_jpcb are comparing it to the libraries listed below
- Fully automated high-throughput MD pipeline☆54Updated this week
- ☆12Updated 3 years ago
- Molecular Dynamics for Experimentalists☆48Updated this week
- Binding pocket optimization based on force fields and docking scoring functions☆30Updated 2 months ago
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆26Updated 8 months ago
- Automatic gromacs protocol from preparation to production with ligand parametrization through☆59Updated 4 months ago
- Python package for the analysis of natural and modified peptides using a set of modules to study their sequences☆27Updated 3 weeks ago
- Repo for the publication titled: "Key Interaction Networks: Identifying Evolutionarily Conserved Non-Covalent Interaction Networks Across…☆13Updated last year
- Data sharing for High-throughput Prediction of Changes in Protein Conformational Distributions with Subsampled AlphaFold2☆38Updated 9 months ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆18Updated last year
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆21Updated 2 months ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆43Updated 2 weeks ago
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆22Updated 2 weeks ago
- EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling☆15Updated this week
- Cryptic pocket prediction using AlphaFold 2☆22Updated 2 years ago
- PyDock Tutorial☆30Updated 6 years ago
- Computational Chemistry Workflows☆54Updated 2 years ago
- Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file☆29Updated 10 months ago
- ☆27Updated last year
- Pras Server is a library to repair PDB or mmCIF structures, add missing heavy atoms and hydrogen atoms and assign secondary structure by …☆27Updated 7 months ago
- A Motif Hash Based Method for Matching Crosslinkers into Peptides and Proteins☆17Updated last year
- FeatureDock is a protein-ligand docking software guided by physicochemical feature-based local environment learning using Transformer☆23Updated 4 months ago
- ☆30Updated 4 months ago
- Fully automated docking pipeline (can be run in distributed environments)☆40Updated last week
- Use AutoDock for Ligand-based Virtual Screening☆20Updated 6 months ago
- ☆86Updated last year
- CHAPERONg: An automated pipeline for GROMACS MD simulations and trajectory analyses☆42Updated last month
- ☆55Updated last year
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆27Updated this week