lmmpf / PyAutoFEPLinks
PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
☆79Updated 2 years ago
Alternatives and similar repositories for PyAutoFEP
Users that are interested in PyAutoFEP are comparing it to the libraries listed below
Sorting:
- Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen☆69Updated 2 years ago
- The public versio☆68Updated 2 years ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆77Updated 10 months ago
- binding free energy estimator 2☆132Updated 2 weeks ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆133Updated 3 weeks ago
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆88Updated 4 months ago
- ☆68Updated 2 years ago
- Benchmark set for relative free energy calculations.☆117Updated last year
- ☆40Updated last year
- ☆60Updated last month
- An OpenMM plugin that implements the Alchemical Transfer Potential☆39Updated 2 years ago
- Thompson Sampling☆78Updated 6 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.☆57Updated 8 months ago
- An open library to work with pharmacophores.☆48Updated 2 years ago
- ☆77Updated 2 years ago
- Open-source tool to generate 3D-ready small molecules for virtual screening☆69Updated 2 weeks ago
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆50Updated 3 months ago
- Simple protein-ligand complex simulation with OpenMM☆91Updated 2 years ago
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆59Updated 7 months ago
- ☆59Updated 2 years ago
- AI-powered Virtual Screening☆85Updated 2 years ago
- The official repository of Uni-pKa☆86Updated 8 months ago
- The graph-convolutional neural network for pka prediction☆91Updated last year
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆162Updated 3 months ago
- Open-source tool for synthons-based library design.☆83Updated 10 months ago
- Force Fields☆66Updated 10 months ago
- ☆91Updated last year
- Python tutorial for estimating and clustering free energy landscapes with InfleCS.☆30Updated 3 years ago
- Fully automated high-throughput MD pipeline☆84Updated 3 months ago
- BitBIRCH clustering algorithm☆115Updated last month