MDAnalysis / MDAnalysisMolSSIWorkshop-Intermediate2DayLinks
☆12Updated 3 weeks ago
Alternatives and similar repositories for MDAnalysisMolSSIWorkshop-Intermediate2Day
Users that are interested in MDAnalysisMolSSIWorkshop-Intermediate2Day are comparing it to the libraries listed below
Sorting:
- ☆65Updated 3 weeks 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 4 months ago
- ☆67Updated 2 years ago
- Ligand-Protein Interaction Mapping☆58Updated 3 months ago
- Computational Chemistry Workflows☆54Updated 3 years ago
- Fully automated high-throughput MD pipeline☆64Updated last month
- Tutorial to run AMBER umbrella COM restraint code and derive free energy of transfer profile for methanol through DMPC membrane☆37Updated 2 years ago
- Molecular Library Toolbox☆59Updated 2 weeks ago
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆83Updated 3 weeks ago
- Creating machine learning algorithms from scratch☆18Updated 4 months ago
- This repository contains notebooks for the workshop Python for Cheminformatics-Driven Molecular Docking held on May 1, 2025 in collaborat…☆82Updated 2 months ago
- Open-source tool to generate 3D-ready small molecules for virtual screening☆61Updated this week
- An open library to work with pharmacophores.☆45Updated 2 years ago
- Python code for generating Boresch restraints from MD simulations☆22Updated 3 years ago
- pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the Univer…☆71Updated 6 months ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆51Updated 3 months ago
- Random Acceleration Molecular Dynamics in GROMACS☆39Updated last year
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆56Updated 3 months ago
- ☆83Updated 11 months ago
- Fully automated docking pipeline (can be run in distributed environments)☆47Updated this week
- ☆93Updated 5 months ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Updated 2 years ago
- Input files for GROMACS tutorials written for the Journal of Physical Chemistry B☆20Updated last year
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆25Updated 3 months ago
- Open-source tool for synthons-based library design.☆81Updated 7 months ago
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated this week
- Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen☆66Updated 2 years ago
- A python module to plot secondary structure schemes☆25Updated last year
- A python toolkit for analysing membrane protein-lipid interactions.☆64Updated 2 years ago
- The public versio☆61Updated 2 years ago