freeenergylab / amber_tutorialsLinks
Some tutorials on how to use AMBER simulation package. Especially for Amber22+AmberTools23.
☆19Updated last month
Alternatives and similar repositories for amber_tutorials
Users that are interested in amber_tutorials are comparing it to the libraries listed below
Sorting:
- ☆40Updated 6 months ago
- Fully automated high-throughput MD pipeline☆80Updated last month
- Graph variational encoders for drug engineering and potentiation☆30Updated 2 years ago
- ☆27Updated 2 years ago
- Pocket dynamics analysis tool☆16Updated 5 months ago
- ☆39Updated last year
- ☆19Updated 3 years ago
- A deep learning framework for predicting interactions between protein-protein interaction targets and modulators☆14Updated last year
- Binding pocket optimization based on force fields and docking scoring functions☆34Updated 6 months ago
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆57Updated 2 months ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆44Updated last year
- ☆51Updated 5 months ago
- 3D ligand-based pharmacophore modeling☆50Updated 5 months ago
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆24Updated 3 months ago
- ☆32Updated 3 years ago
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆59Updated 5 months ago
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆25Updated 5 months ago
- ☆77Updated last year
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆55Updated 5 months ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆27Updated 3 months ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆62Updated 3 weeks ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- ☆17Updated 2 years ago
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆54Updated last year
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆42Updated last year
- Computational Chemistry Workflows☆55Updated 3 years ago
- ☆38Updated 2 years ago
- ☆25Updated last year
- ☆40Updated last year
- Cryptic pocket prediction using AlphaFold 2☆24Updated 2 years ago