callumjd / AMBER-Membrane_protein_tutorialLinks
Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen
☆67Updated 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:
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆79Updated 2 years ago
- ☆39Updated last year
- ☆67Updated 2 years ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆70Updated 8 months ago
- binding free energy estimator 2☆127Updated 2 weeks ago
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆83Updated 2 months ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆50Updated 5 months ago
- The public versio☆63Updated 2 years ago
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆57Updated 4 months ago
- A python toolkit for analysing membrane protein-lipid interactions.☆67Updated 2 years ago
- Different run and analysis scripts as described in the research guides.☆13Updated 3 years ago
- Random Acceleration Molecular Dynamics in GROMACS☆39Updated last year
- Simple protein-ligand complex simulation with OpenMM☆87Updated 2 years ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆39Updated 2 years ago
- ☆54Updated 6 months ago
- Open-source tool to generate 3D-ready small molecules for virtual screening☆63Updated last month
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆129Updated 2 weeks ago
- Tutorial to run AMBER umbrella COM restraint code and derive free energy of transfer profile for methanol through DMPC membrane☆37Updated 2 years ago
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆25Updated 4 months ago
- MD trajectory analysis using protein-ligand Interaction Fingerprints☆73Updated last month
- Computational Chemistry Workflows☆55Updated 3 years ago
- AI-powered Virtual Screening☆85Updated 2 years ago
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated 3 weeks ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆53Updated 4 months ago
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆43Updated last month
- Python tutorial for estimating and clustering free energy landscapes with InfleCS.☆30Updated 3 years ago
- pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the Univer…☆71Updated 7 months ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated last year
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆49Updated 4 years ago
- ☆65Updated last month