Zuttergutao / GMXAnalysisLinks
For the purpose of post progressing of MD carried by gromacs
☆23Updated 7 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☆16Updated last year
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆21Updated 4 months ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 10 months ago
- Analysis of contacts in molecular dynamics trajectories☆45Updated 6 years ago
- model builder for molecular dynamics simulations☆16Updated 2 years ago
- Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres☆16Updated last year
- ☆22Updated 9 months ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26Updated 8 months ago
- Scores for Hydrophobicity and Charges based on SASAs☆41Updated 8 months ago
- Fraction of Common Contacts Clustering Algorithm for Protein Structures☆27Updated 4 years ago
- Cloud-based Drug Binding Structure Prediction☆46Updated this week
- Integrative modeling of PROTAC-mediated ternary complex☆29Updated 3 years ago
- This is the public repository for the RING PyMOL plugin developed by the BioComputing UP laboratory at the University of Padua☆30Updated 4 months ago
- Binding pocket optimization based on force fields and docking scoring functions☆37Updated 10 months ago
- A collection of useful tutorials for Protein Science☆18Updated 10 years ago
- Generate Ramachandran plots for single PDB structure and as heatmap for MD trajectory☆11Updated 3 years ago
- MD pharmacophores and virtual screening☆34Updated 2 years 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…☆24Updated last year
- Code for ApoDock☆21Updated 10 months ago
- A Motif-Based PPI Searching Pipeline for PPI Mining and Protein Design☆20Updated last year
- ☆27Updated last month
- Pras Server is a library to repair PDB or mmCIF structures, add missing heavy atoms and hydrogen atoms and assign secondary structure by …☆28Updated 6 months ago
- Machine learning model for predicting Human Oral Bioavailability☆13Updated 4 years ago
- Scripts used for Mulligan et al. (2020): Computationally-designed peptide macrocycle inhibitors of New Delhi metallo-beta-lactamase 1☆19Updated 4 years ago
- ☆21Updated last year
- ☆15Updated 4 months ago
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆13Updated 11 months ago
- MzDOCK - An Automated GUI based pipeline for Molecular Docking☆24Updated 5 months ago
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆19Updated 2 years ago
- Cyclic-peptide - protein complexes benchmark and associated scripts and data☆14Updated last year