luyang93 / GromacsLinks
gromacs(Protein-Ligand Complex)
☆11Updated 3 years ago
Alternatives and similar repositories for Gromacs
Users that are interested in Gromacs are comparing it to the libraries listed below
Sorting:
- An MPI based parallel implementation of Autodock Vina☆16Updated 5 years ago
- molecular dynamics simulation and analysis. 分子动力学模拟和分析。☆41Updated 6 years ago
- Machine learning model for predicting Human Oral Bioavailability☆13Updated 3 years ago
- Analysis of contacts in molecular dynamics trajectories☆43Updated 5 years ago
- ☆31Updated 6 months ago
- The code for the QuickVina homepage.☆35Updated 2 years ago
- Integrative modeling of PROTAC-mediated ternary complex☆28Updated 3 years ago
- MD pharmacophores and virtual screening☆33Updated last year
- Fraction of Common Contacts Clustering Algorithm for Protein Structures☆27Updated 4 years ago
- A Python toolkit to compute molecular features and predict activities and properties of small molecules☆21Updated 3 years ago
- Parallelized Open Babel & Autodock suite Pipeline☆24Updated 7 years ago
- ☆52Updated 2 years ago
- calculating RMSD between 2 conformers with different atom names☆14Updated 4 years ago
- PyMOL Plugin for displaying polar contacts☆17Updated 6 years ago
- Open Source, Mostly just clicking mouse to finish a simulation with Ambertools and OpenMM. It was designed to use locally but another not…☆37Updated 6 months ago
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆75Updated last year
- Utilities to assist with Amber Molecular Dynamics structure preparation and MMPBSA.py energy methods☆19Updated 5 years ago
- 2018 RDKit UGM☆14Updated 7 years ago
- Protein-protein binding affinity benchmark☆16Updated 8 months ago
- Predicting the effect of mutations on protein stability and protein binding affinity using pretrained neural networks and a ranking objec…☆23Updated 4 years ago
- Self explained tutorial for molecular dynamics simulation using gromacs☆34Updated 11 months ago
- Contact map analysis for biomolecules; based on MDTraj☆46Updated 10 months ago
- ChEMBL Database used to create Lipinski Descriptors (ADME Pharmokinetic Profile) to use in a Random Forest Regression Model☆14Updated 4 years ago
- MMTSB Tool Set☆32Updated 2 months ago
- Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…☆61Updated last month
- Automatic gromacs protocol from preparation to production with ligand parametrization through☆74Updated 6 months ago
- parKVFinder: thread-level parallel KVFinder☆14Updated 5 months ago
- some scripts for analysis of MD and CADD. And some tutorials.☆61Updated last year
- Computer aided proximal decaging as a universal strategy for temporal protein activation☆24Updated 5 months ago
- Python code to automatically interact with PDBePISA web server☆11Updated 3 years ago