shunsakuraba / fepsuiteLinks
Software package for FEP
☆22Updated last month
Alternatives and similar repositories for fepsuite
Users that are interested in fepsuite are comparing it to the libraries listed below
Sorting:
- ☆32Updated 2 years ago
- ☆25Updated last year
- Tutorial to build AMBER compatable protein+lipid systems☆16Updated 8 years ago
- ☆18Updated 4 years ago
- Updated version of Silicos-it's shape-based alignment tool☆45Updated 3 months ago
- Computational Chemistry Workflows☆56Updated 3 years ago
- Cryptic pocket prediction using AlphaFold 2☆24Updated 3 years ago
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆32Updated 2 months ago
- Fully automated docking pipeline (can be run in distributed environments)☆53Updated last week
- A tutorials suite for BioSimSpace.☆32Updated 2 months ago
- ☆28Updated 7 months ago
- Fully automated high-throughput MD pipeline☆86Updated this week
- Random Acceleration Molecular Dynamics in GROMACS☆42Updated last year
- ☆17Updated last year
- ☆53Updated 7 months ago
- mdml: Deep Learning for Molecular Simulations☆48Updated 7 months ago
- ☆69Updated last year
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆44Updated 2 months ago
- Tool to predict water molecules placement and energy in ligand binding sites☆34Updated 3 months ago
- Collection of Python scripts to setup and run simulations with OpenMM☆17Updated 5 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- Tools to build coarse grained models and perform simulations with OpenMM☆25Updated 3 years ago
- Codes to use funnel-metadynamics and funnel metadynamics automated protocol☆30Updated 4 years ago
- The code for the QuickVina homepage.☆36Updated 3 years ago
- Weighted Ensemble Data Analysis and Plotting☆25Updated 3 weeks ago
- Free Parametrization for Small Molecules☆49Updated 2 months ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆58Updated 2 weeks ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆46Updated 4 years ago
- Build conformational representations of Intrinsically Disordered Proteins and Regions by a guided sampling of the protein torsion space☆29Updated 2 weeks ago
- An efficient approach to RMSD-Based HDBSCAN Clustering of long Molecular Dynamics☆17Updated 3 years ago