lmmpf / PyAutoFEP
PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
☆74Updated last year
Related projects ⓘ
Alternatives and complementary repositories for PyAutoFEP
- binding free energy estimator 2☆108Updated last week
- Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen☆53Updated last year
- ☆39Updated 4 months ago
- ☆71Updated last year
- Benchmark set for relative free energy calculations.☆99Updated 6 months ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆118Updated this week
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆164Updated last year
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆108Updated last year
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆70Updated 5 months ago
- MD trajectory analysis using protein-ligand Interaction Fingerprints☆62Updated 9 months ago
- ☆53Updated last year
- An OpenMM plugin that implements the Alchemical Transfer Potential☆37Updated last year
- ☆47Updated 4 months ago
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆47Updated 3 months ago
- Kinase-focused fragment library☆64Updated last week
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆95Updated 2 weeks ago
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆41Updated 3 years ago
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆135Updated 3 months ago
- A python toolkit for analysing membrane protein-lipid interactions.☆60Updated last year
- The public versio☆36Updated last year
- rdkit scripts making life easier☆60Updated 3 weeks ago
- Thompson Sampling☆55Updated this week
- An open library to work with pharmacophores.☆37Updated last year
- Dimorphite-DL adds hydrogen atoms to molecular representations, as appropriate for a user-specified pH range. It is a fast, accurate, acc…☆18Updated 8 months ago
- EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling☆13Updated this week
- some scripts for analysis of MD and CADD. And some tutorials.☆52Updated 3 months ago
- Random Acceleration Molecular Dynamics in GROMACS☆32Updated 4 months ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆79Updated 3 years ago
- Deep Site and Docking Pose (DSDP) is a blind docking strategy accelerated by GPUs, developed by Gao Group. For the site prediction part, …☆51Updated 3 weeks ago
- Computational Chemistry Workflows☆53Updated 2 years ago