qusers / qligfepLinks
☆67Updated this week
Alternatives and similar repositories for qligfep
Users that are interested in qligfep are comparing it to the libraries listed below
Sorting:
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆82Updated 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.☆60Updated last month
- ☆69Updated 2 years ago
- The public versio☆82Updated 2 years ago
- Fully automated high-throughput MD pipeline☆88Updated last week
- ☆40Updated last year
- Simple protein-ligand complex simulation with OpenMM☆91Updated 2 years ago
- Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen☆73Updated 2 years ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆46Updated 4 years ago
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆92Updated 6 months ago
- Tool suite for analysing molecular dynamics trajectories using network analysis and PRS☆53Updated 8 months ago
- Open-source tool to generate 3D-ready small molecules for virtual screening☆79Updated 2 months ago
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆59Updated 9 months ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Updated 2 years ago
- ☆76Updated 2 years ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆80Updated last year
- An open library to work with pharmacophores.☆49Updated 2 years ago
- Computational Chemistry Workflows☆56Updated 3 years ago
- binding free energy estimator 2☆137Updated 2 weeks ago
- A python toolkit for analysing membrane protein-lipid interactions.☆69Updated 3 months ago
- ☆25Updated 2 years ago
- PyRod - Tracing water molecules in molecular dynamics simulations☆55Updated 3 months ago
- Tutorial to run AMBER umbrella COM restraint code and derive free energy of transfer profile for methanol through DMPC membrane☆40Updated 2 years ago
- AI-powered Virtual Screening☆85Updated 2 years ago
- Thompson Sampling☆79Updated 9 months ago
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆28Updated 3 months ago
- 3D pharmacophore signatures and fingerprints☆111Updated 9 months ago
- 3D ligand-based pharmacophore modeling☆53Updated 3 weeks ago
- pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the Univer…☆72Updated last week
- Accurate prediction of protein pKa with representation learning☆46Updated 11 months ago