HuiLiuCode / CaFE_PluginLinks
a VMD plugin for binding affinity prediction using end-point free energy methods
☆28Updated 9 years ago
Alternatives and similar repositories for CaFE_Plugin
Users that are interested in CaFE_Plugin are comparing it to the libraries listed below
Sorting:
- ☆25Updated 2 years ago
- Computational Chemistry Workflows☆56Updated 3 years ago
- ☆28Updated 8 months ago
- Tutorial to run AMBER umbrella COM restraint code and derive free energy of transfer profile for methanol through DMPC membrane☆39Updated 2 years ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆46Updated 4 years ago
- Cryptic pocket prediction using AlphaFold 2☆24Updated 3 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆13Updated 10 months ago
- 3D ligand-based pharmacophore modeling☆52Updated 8 months ago
- ☆17Updated last year
- An OpenMM plugin that implements the Alchemical Transfer Potential☆39Updated 2 years ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆34Updated 2 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated 2 years ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆60Updated last month
- Collection of Python scripts to setup and run simulations with OpenMM☆17Updated 5 years ago
- Codes to use funnel-metadynamics and funnel metadynamics automated protocol☆30Updated 4 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆31Updated 7 months ago
- A collections of scripts for working molecular dynamics simulations☆45Updated 5 months ago
- ☆18Updated 4 years ago
- Fully automated high-throughput MD pipeline☆86Updated last week
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 9 months ago
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆23Updated 3 weeks ago
- ☆47Updated 5 years ago
- PyRod - Tracing water molecules in molecular dynamics simulations☆55Updated 2 months ago
- ☆53Updated 8 months ago
- The Guest HOst Affinity Tool (GHOAT.py) is a fully automated tool for absolute binding free energy calculations on guest-host systems.☆21Updated 8 months ago
- ☆39Updated 5 months ago
- ☆21Updated last year
- Analysis of non-covalent interactions in MD trajectories☆65Updated last year
- Tool suite for analysing molecular dynamics trajectories using network analysis and PRS☆53Updated 7 months ago