Zuttergutao / GMXAnalysisLinks
For the purpose of post progressing of MD carried by gromacs
☆22Updated 3 months ago
Alternatives and similar repositories for GMXAnalysis
Users that are interested in GMXAnalysis are comparing it to the libraries listed below
Sorting:
- Python code to run Supervised Molecular Dynamics (SuMD) simulations☆15Updated last year
- A collection of useful tutorials for Protein Science☆18Updated 9 years ago
- Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres☆16Updated 8 months ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 2 months ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26Updated last month
- Code for ApoDock☆20Updated 2 months ago
- Academic license pre-required. While FEP Plus charge you 100,000 USD per year. Here comes the FEP-Minus, it is a Schrodinger FEP Plus ide…☆21Updated 10 months ago
- model builder for molecular dynamics simulations☆13Updated 2 years ago
- ☆19Updated 2 months ago
- This is the public repository for the RING PyMOL plugin developed by the BioComputing UP laboratory at the University of Padua☆27Updated 4 months ago
- A python script for PyMol to make protein-ligand interaction images.☆11Updated 2 months ago
- ☆21Updated 6 months ago
- Cryptic pocket prediction using AlphaFold 2☆23Updated 2 years ago
- ☆28Updated last year
- scripts to find PBD structures for cancer driver proteins☆31Updated 4 months ago
- Vina-CUDA: further accelerating Autodock Vina with in-depth utilization of GPU hardware characteristics☆30Updated last month
- Cloud-based Drug Binding Structure Prediction☆37Updated 3 months ago
- The gmx_rrcs script is designed to calculate the residues-residues contact scores (rrcs) from a trajectory file generated by GROMACS.☆16Updated last week
- ☆26Updated last month
- A Motif-Based PPI Searching Pipeline for PPI Mining and Protein Design☆19Updated 4 months ago
- Integrative modeling of PROTAC-mediated ternary complex☆27Updated 3 years ago
- Clustering of SES virtual probes for pocket generation and ranking via Isolation Forest☆12Updated 2 years ago
- Fraction of Common Contacts Clustering Algorithm for Protein Structures☆26Updated 3 years ago
- MD pharmacophores and virtual screening☆33Updated last year
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆12Updated 3 months ago
- Scores for Hydrophobicity and Charges based on SASAs☆31Updated 2 weeks ago
- Input files for GROMACS tutorials written for the Journal of Physical Chemistry B☆20Updated 11 months ago
- Automated construction of protein chimeras and their analysis.☆15Updated last year
- Machine learning model for predicting Human Oral Bioavailability☆13Updated 3 years ago
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆18Updated 2 years ago