callumjd / AMBER-Membrane_protein_tutorialLinks
Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen
☆70Updated 2 years ago
Alternatives and similar repositories for AMBER-Membrane_protein_tutorial
Users that are interested in AMBER-Membrane_protein_tutorial are comparing it to the libraries listed below
Sorting:
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆79Updated last year
- ☆40Updated last year
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆82Updated 2 years ago
- ☆69Updated 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 3 weeks ago
- The public versio☆77Updated 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 8 months ago
- binding free energy estimator 2☆136Updated this week
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆89Updated 5 months ago
- MD trajectory analysis using protein-ligand Interaction Fingerprints☆75Updated 3 months ago
- Open-source tool to generate 3D-ready small molecules for virtual screening☆76Updated last month
- Tutorial to run AMBER umbrella COM restraint code and derive free energy of transfer profile for methanol through DMPC membrane☆39Updated 2 years ago
- A python toolkit for analysing membrane protein-lipid interactions.☆68Updated 2 months ago
- Fully automated high-throughput MD pipeline☆86Updated last week
- The Guest HOst Affinity Tool (GHOAT.py) is a fully automated tool for absolute binding free energy calculations on guest-host systems.☆21Updated 8 months ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆39Updated 2 years ago
- Random Acceleration Molecular Dynamics in GROMACS☆42Updated last year
- The official repository of Uni-pKa☆91Updated 9 months ago
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆51Updated last month
- pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the Univer…☆72Updated 2 weeks ago
- Different run and analysis scripts as described in the research guides.☆13Updated 3 years ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆133Updated 2 months ago
- Simple protein-ligand complex simulation with OpenMM☆91Updated 2 years ago
- AI-powered Virtual Screening☆85Updated 2 years ago
- Python tutorial for estimating and clustering free energy landscapes with InfleCS.☆31Updated 3 years ago
- MDANCE: O(N) clustering for molecular dynamics. Process 1.5M frames in 40min. 8 specialized algorithms.☆97Updated last month
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆28Updated 2 months ago
- ☆77Updated 2 years ago
- ☆67Updated 3 months ago
- rDock is a fast and versatile Open Source docking program that can be used to dock small molecules against proteins and nucleic acids. It…☆65Updated 10 months ago