michellab / a3fe
Automated Adaptive Absolute alchemical Free Energy calculator
☆91Updated 2 weeks ago
Alternatives and similar repositories for a3fe:
Users that are interested in a3fe are comparing it to the libraries listed below
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Updated last year
- The public versio☆52Updated last year
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆58Updated 3 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.☆48Updated 3 weeks ago
- ☆68Updated 9 months ago
- Random Acceleration Molecular Dynamics in GROMACS☆36Updated 9 months ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆123Updated last month
- ☆54Updated last year
- Thompson Sampling☆66Updated last week
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆75Updated last year
- The Chemical Data Processing Toolkit☆86Updated last week
- Simple protein-ligand complex simulation with OpenMM☆83Updated last year
- Best practice document for alchemical free energy calculations going to livecoms journal☆71Updated 2 months ago
- Dimorphite-DL adds hydrogen atoms to molecular representations, as appropriate for a user-specified pH range. It is a fast, accurate, acc…☆29Updated last year
- An open library to work with pharmacophores.☆45Updated last year
- ☆57Updated last year
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆78Updated 10 months ago
- ☆78Updated 7 months ago
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆127Updated this week
- BitBIRCH clustering algorithm☆64Updated 3 weeks ago
- rDock is a fast and versatile Open Source docking program that can be used to dock small molecules against proteins and nucleic acids. It…☆54Updated last month
- ☆73Updated last year
- Gypsum-DL is a free, open-source program that converts 1D and 2D small-molecule representations (SMILES strings or flat SDF files) into 3…☆53Updated 2 months ago
- Force Fields☆57Updated 2 months ago
- A tool for setting up free energy simulations.☆36Updated 2 years ago
- Machine Learning model for molecular micro-pKa prediction☆41Updated 6 months ago
- Molecular Library Toolbox☆58Updated 2 weeks ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆66Updated this week
- Computational Chemistry Workflows☆54Updated 2 years ago
- ☆31Updated 6 months ago