TeamSuman / PathGennieLinks
Rapid Generation of Rare Event Pathways Using Direction Guided Adaptive Sampling: From Ligand Unbinding to Protein (Un)Folding
☆38Updated 2 months ago
Alternatives and similar repositories for PathGennie
Users that are interested in PathGennie are comparing it to the libraries listed below
Sorting:
- ☆46Updated 2 months ago
- Fully automated high-throughput MD pipeline☆88Updated last week
- Cryptic pocket prediction using AlphaFold 2☆24Updated 3 years ago
- Python code to run Thermal Titration Molecular Dynamics (TTMD) simulations☆20Updated 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 …☆28Updated 6 months ago
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆23Updated last month
- Binding pocket optimization based on force fields and docking scoring functions☆37Updated 10 months ago
- Input files for GROMACS tutorials written for the Journal of Physical Chemistry B☆24Updated last year
- Weighted Ensemble Data Analysis and Plotting☆25Updated 2 months ago
- Building and analyzing residue interaction networks with cofactors (includes tutorial).☆18Updated 4 years ago
- ☆32Updated 2 years ago
- Free Parametrization for Small Molecules☆50Updated last week
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆34Updated last month
- Software for automated analysis of molecular dynamics trajectories☆72Updated this week
- pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the Univer…☆72Updated last week
- Molecular Dynamics for Experimentalists☆65Updated 2 months ago
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆60Updated last week
- ☆22Updated 10 months ago
- ☆35Updated last year
- Cloud-based Drug Binding Structure Prediction☆46Updated this week
- ☆54Updated 9 months ago
- mdml: Deep Learning for Molecular Simulations☆50Updated 8 months ago
- MDPath - A tool for calculating allosteric communication pathways in proteins by analyzing the mutual information of residue dihedral ang…☆26Updated 3 months ago
- ☆25Updated 2 years ago
- Fully automated docking pipeline (can be run in distributed environments)☆55Updated last month
- Use AutoDock for Ligand-based Virtual Screening☆22Updated last year
- Analysis of non-covalent interactions in MD trajectories☆66Updated last year
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆46Updated 4 years ago
- AI/ML Based QSAR Modeling and Translation to Deployable QSAR WebApps☆20Updated 3 months ago
- Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…☆64Updated last month