bigginlab / ABFE_workflowLinks
This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.
☆51Updated 6 months ago
Alternatives and similar repositories for ABFE_workflow
Users that are interested in ABFE_workflow are comparing it to the libraries listed below
Sorting:
- ☆67Updated 2 years ago
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated 2 weeks ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆33Updated last year
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆72Updated 8 months ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆39Updated 2 years ago
- Codes to use funnel-metadynamics and funnel metadynamics automated protocol☆30Updated 3 years ago
- Computational Chemistry Workflows☆55Updated 3 years ago
- ☆25Updated last year
- An open library to work with pharmacophores.☆45Updated 2 years ago
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆25Updated 4 months ago
- ☆28Updated 4 months ago
- This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration fr…☆32Updated 4 months ago
- The public versio☆64Updated 2 years ago
- Dynamic pharmacophore modeling of molecular interactions☆36Updated last year
- ☆35Updated last year
- Machine Learning model for molecular micro-pKa prediction☆43Updated last year
- A tutorials suite for BioSimSpace.☆27Updated 5 months ago
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆11Updated 3 years ago
- Random Acceleration Molecular Dynamics in GROMACS☆39Updated last year
- ☆28Updated last year
- Tutorial to run AMBER umbrella COM restraint code and derive free energy of transfer profile for methanol through DMPC membrane☆37Updated 2 years ago
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆58Updated 5 months ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆79Updated 2 years ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen☆67Updated 2 years ago
- The Guest HOst Affinity Tool (GHOAT.py) is a fully automated tool for absolute binding free energy calculations on guest-host systems.☆20Updated 4 months ago
- Thompson Sampling☆76Updated 4 months ago
- Open-source tool to generate 3D-ready small molecules for virtual screening☆66Updated last month
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆84Updated 2 months ago
- ☆76Updated 2 years ago