Sept-naf / gromacs-tutorialsLinks
Gromacs tutorial PPTs and mdp files, also some plotting scripts
☆47Updated 2 months ago
Alternatives and similar repositories for gromacs-tutorials
Users that are interested in gromacs-tutorials are comparing it to the libraries listed below
Sorting:
- A Tool to process and visualize the results of molecular dynamics simulations(GROMACS).☆92Updated 3 months ago
- Scripts for virtual screening, cross docking and protein relax using Schrödinegr and Rosetta☆85Updated 9 months ago
- A universal structure-directed lead optimization☆65Updated 10 months ago
- ☆132Updated last year
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆66Updated 6 months ago
- ☆112Updated 2 years ago
- ☆75Updated 2 years ago
- binding free energy estimator 2☆137Updated last week
- Implementation of PocketXMol, the pocket-interacting molecular generative foundation model.☆104Updated 3 weeks ago
- Easy to get started with molecular dynamics simulation.☆62Updated 7 months ago
- Deep Site and Docking Pose (DSDP) is a blind docking strategy accelerated by GPUs, developed by Gao Group. For the site prediction part, …☆63Updated 7 months ago
- Rosetta翻译☆27Updated 3 years ago
- ☆82Updated 2 years ago
- some scripts for analysis of MD and CADD. And some tutorials.☆61Updated last year
- AIDD Tutorial Files,人工智能药物设计教程相关文件☆17Updated 3 years ago
- Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…☆109Updated 5 months ago
- MaSIF-neosurf: surface-based protein design for ternary complexes.☆165Updated last month
- SurfDock is a Surface-Informed Diffusion Generative Model for Reliable and Accurate Protein-ligand Complex Prediction☆228Updated 4 months ago
- tools for GROMACS☆136Updated 6 months ago
- ☆19Updated 2 years ago
- CHAPERONg: An automated pipeline for GROMACS MD simulations and trajectory analyses☆60Updated 5 months ago
- Official repository for the Deep Docking protocol☆125Updated 2 years ago
- Sequence-to-drug concept adds a perspective on drug design. It can serve as an alternative method to SBDD, particularly for proteins that…☆77Updated 2 years ago
- Graph variational encoders for drug engineering and potentiation☆30Updated 2 years ago
- Diffusion model based protein-ligand flexible docking method☆116Updated last year
- Token-Mol 1.0:tokenized drug design with large language model☆61Updated last month
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆203Updated 2 years ago
- ☆80Updated 4 years ago
- ☆63Updated 10 months ago
- ☆40Updated last year