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
☆17Updated 6 months 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☆61Updated last week
- ☆47Updated last month
- Binding pocket optimization based on force fields and docking scoring functions☆33Updated 3 months ago
- Quick mapping of Uniprot sequences to PDB structures☆31Updated 2 months ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆46Updated last month
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆48Updated this week
- Python package for the analysis of natural and modified peptides using a set of modules to study their sequences☆33Updated 4 months ago
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆48Updated 2 weeks ago
- Ligand-Protein Interaction Mapping☆55Updated last month
- Analysis of contacts in molecular dynamics trajectories☆42Updated 5 years ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆44Updated 4 years ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆19Updated last year
- ☆12Updated 4 years ago
- ☆68Updated 11 months ago
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆29Updated 3 weeks ago
- ☆65Updated last year
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆45Updated 4 months ago
- Tutorial to build AMBER compatable protein+lipid systems☆15Updated 8 years ago
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆24Updated last month
- Open-source tool to generate 3D-ready small molecules for virtual screening☆54Updated 3 weeks ago
- ☆91Updated 4 months ago
- Collection of Python scripts to setup and run simulations with OpenMM☆17Updated 5 years ago
- ☆28Updated last month
- Structure prediction and design of proteins with noncanonical amino acids☆72Updated 3 weeks ago
- Collection of tools to calculate properties of natural or synthetic peptides and proteins.☆39Updated last month
- Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file☆34Updated last year
- ☆37Updated 3 months ago
- Computational Chemistry Workflows☆53Updated 2 years ago
- Input files for GROMACS tutorials written for the Journal of Physical Chemistry B☆20Updated 11 months ago
- Fully automated docking pipeline (can be run in distributed environments)☆44Updated 2 weeks ago