karagol-taner / Molecular-Dynamics-on-AWS-and-Cloud-ComputingLinks
Molecular Dynamics on Google Compute Engine, Colab, AWS (Amazon Web Services) and other Cloud Computing services
☆19Updated 3 weeks ago
Alternatives and similar repositories for Molecular-Dynamics-on-AWS-and-Cloud-Computing
Users that are interested in Molecular-Dynamics-on-AWS-and-Cloud-Computing are comparing it to the libraries listed below
Sorting:
- Fully automated high-throughput MD pipeline☆79Updated last month
- A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS☆82Updated this week
- Ligand-Protein Interaction Mapping☆62Updated 5 months ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆52Updated 3 months ago
- ☆96Updated 7 months ago
- Quick mapping of Uniprot sequences to PDB structures☆34Updated 6 months ago
- ☆51Updated 5 months ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆55Updated 5 months ago
- Computational Chemistry Workflows☆55Updated 3 years ago
- FeatureDock is a protein-ligand docking software guided by physicochemical feature-based local environment learning using Transformer☆36Updated last year
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆19Updated last year
- ☆67Updated 2 years ago
- Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen☆67Updated 2 years ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆48Updated 8 months ago
- Binding pocket optimization based on force fields and docking scoring functions☆34Updated 6 months ago
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆25Updated 5 months ago
- Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file☆35Updated 2 months ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆45Updated 4 years ago
- AI-powered Virtual Screening☆85Updated 2 years ago
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆58Updated 5 months ago
- Open-source tool to generate 3D-ready small molecules for virtual screening☆66Updated last month
- ☆70Updated last year
- An open library to work with pharmacophores.☆45Updated 2 years ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- Input files for GROMACS tutorials written for the Journal of Physical Chemistry B☆23Updated last year
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆58Updated 2 months ago
- Simple protein-ligand complex simulation with OpenMM☆89Updated 2 years ago
- ☆28Updated 5 months ago
- A python toolkit for analysing membrane protein-lipid interactions.☆68Updated 2 years ago
- The Guest HOst Affinity Tool (GHOAT.py) is a fully automated tool for absolute binding free energy calculations on guest-host systems.☆20Updated 4 months ago