michellab / a3feLinks
Automated Adaptive Absolute alchemical Free Energy calculator
☆97Updated 2 weeks ago
Alternatives and similar repositories for a3fe
Users that are interested in a3fe are comparing it to the libraries listed below
Sorting:
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆66Updated 5 months ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Updated 2 years ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆77Updated 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.☆50Updated 2 months ago
- The public versio☆58Updated last year
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆82Updated last month
- Thompson Sampling☆69Updated last month
- Force Fields☆62Updated 4 months ago
- ☆54Updated 2 years ago
- Simple protein-ligand complex simulation with OpenMM☆85Updated last year
- A tool for setting up free energy simulations.☆35Updated 2 years ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆124Updated 3 months ago
- ☆68Updated 11 months ago
- The Chemical Data Processing Toolkit☆93Updated this week
- ☆65Updated last year
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆135Updated this week
- An open library to work with pharmacophores.☆45Updated last year
- Open-source tool to generate 3D-ready small molecules for virtual screening☆54Updated 3 weeks ago
- Random Acceleration Molecular Dynamics in GROMACS☆37Updated 11 months ago
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆31Updated last week
- Sire Molecular Simulations Framework☆57Updated this week
- rDock is a fast and versatile Open Source docking program that can be used to dock small molecules against proteins and nucleic acids. It…☆56Updated 4 months ago
- OpenMM plugin to interface with PLUMED☆66Updated 3 months ago
- Computational Chemistry Workflows☆53Updated 2 years ago
- Repository for the 2024 OpenFE industry benchmark efforts☆22Updated this week
- The Guest HOst Affinity Tool (GHOAT.py) is a fully automated tool for absolute binding free energy calculations on guest-host systems.☆18Updated last month
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆39Updated 3 weeks ago
- Fully automated high-throughput MD pipeline☆61Updated last month
- Trusted force field files for gromacs☆52Updated 7 months ago
- Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen☆65Updated last year