RuijinHospitalRCMSB / gmx_RRCSLinks
The gmx_rrcs script is designed to calculate the residues-residues contact scores (rrcs) from a trajectory file generated by GROMACS.
☆16Updated last week
Alternatives and similar repositories for gmx_RRCS
Users that are interested in gmx_RRCS are comparing it to the libraries listed below
Sorting:
- Code for ApoDock☆20Updated 2 months ago
- A python script for PyMol to make protein-ligand interaction images.☆11Updated 2 months ago
- scripts to find PBD structures for cancer driver proteins☆31Updated 4 months ago
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆23Updated 6 months ago
- Physics-Guided All-Atom Diffusion Model for Accurate Protein-Ligand Complex Prediction☆59Updated 2 months ago
- Fully automated high-throughput MD pipeline☆61Updated last week
- Input files for GROMACS tutorials written for the Journal of Physical Chemistry B☆20Updated 11 months ago
- ☆9Updated last month
- Binding pocket optimization based on force fields and docking scoring functions☆33Updated 3 months ago
- ☆12Updated 4 years ago
- Modelling protein conformational landscape with Alphafold☆51Updated this week
- For the purpose of post progressing of MD carried by gromacs☆22Updated 3 months ago
- Cryptic pocket prediction using AlphaFold 2☆23Updated 2 years ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 2 months ago
- Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres☆16Updated 8 months ago
- ☆19Updated 2 months ago
- Clustering of SES virtual probes for pocket generation and ranking via Isolation Forest☆12Updated 2 years ago
- ☆17Updated 2 months ago
- Codes and scripts for "An artificial intelligence accelerated virtual screening platform for drug discovery"☆55Updated 6 months ago
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆12Updated 3 months ago
- Vina-CUDA: further accelerating Autodock Vina with in-depth utilization of GPU hardware characteristics☆30Updated last month
- ☆28Updated last year
- ☆17Updated last month
- Use AutoDock for Ligand-based Virtual Screening☆22Updated 10 months ago
- ProteinDesign with RFdiffusion and ProteinMPNN/LigandMPNN☆15Updated 3 months ago
- Analysis of contacts in molecular dynamics trajectories☆42Updated 5 years ago
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆29Updated 3 weeks ago
- Data sharing for High-throughput Prediction of Changes in Protein Conformational Distributions with Subsampled AlphaFold2☆39Updated last year
- Explicit crosslinks in AlphaFold 3☆22Updated 3 months ago
- ☆33Updated last year