delemottelab / InfleCS-free-energy-clustering-tutorial
Python tutorial for estimating and clustering free energy landscapes with InfleCS.
☆28Updated 2 years ago
Alternatives and similar repositories for InfleCS-free-energy-clustering-tutorial:
Users that are interested in InfleCS-free-energy-clustering-tutorial are comparing it to the libraries listed below
- ☆57Updated last year
- Computational Chemistry Workflows☆54Updated 2 years ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆61Updated 3 months ago
- Fully automated high-throughput MD pipeline☆60Updated last month
- Random Acceleration Molecular Dynamics in GROMACS☆36Updated 9 months ago
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆23Updated last week
- The Guest HOst Affinity Tool (GHOAT.py) is a fully automated tool for absolute binding free energy calculations on guest-host systems.☆18Updated 8 months ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Updated last year
- Different run and analysis scripts as described in the research guides.☆13Updated 2 years ago
- 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 3 months ago
- ☆28Updated 10 months ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆44Updated 3 years ago
- ☆39Updated 9 months ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆75Updated last year
- A python toolkit for analysing membrane protein-lipid interactions.☆63Updated 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.☆48Updated 3 weeks ago
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆51Updated this week
- The public versio☆52Updated last year
- Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen☆61Updated last year
- Simple protein-ligand complex simulation with OpenMM☆83Updated last year
- Python package to facilitate the use of popular docking software☆16Updated last year
- ☆25Updated last year
- A tool for the analysis of pathways sampled in molecular dynamics simulations based on Self-Organizing Maps (SOM)☆10Updated 3 years ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆47Updated 3 weeks ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆32Updated last month
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆45Updated 4 years ago
- The Free Energy Landscape Analysis tool offers a comprehensive suite for analyzing and visualizing the free energy landscape derived from…☆20Updated 2 months ago
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆80Updated 10 months ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated last year
- ☆73Updated last year