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
☆23Updated last week
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☆81Updated last month
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆54Updated this week
- Ligand-Protein Interaction Mapping☆62Updated 5 months ago
- ☆96Updated 8 months ago
- Quick mapping of Uniprot sequences to PDB structures☆34Updated 6 months ago
- A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS☆110Updated last week
- Binding pocket optimization based on force fields and docking scoring functions☆34Updated 7 months ago
- pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the Univer…☆71Updated 3 weeks ago
- ☆51Updated 5 months ago
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆78Updated 3 months ago
- Computational Chemistry Workflows☆55Updated 3 years ago
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆59Updated 2 weeks ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆42Updated 4 months ago
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆24Updated 4 months ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆45Updated 4 years ago
- Simple protein-ligand complex simulation with OpenMM☆90Updated 2 years ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file☆35Updated 3 months ago
- Automatic gromacs protocol from preparation to production with ligand parametrization through☆74Updated 6 months ago
- ☆19Updated 3 years ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆19Updated last year
- FeatureDock is a protein-ligand docking software guided by physicochemical feature-based local environment learning using Transformer☆37Updated last year
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆26Updated last week
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆56Updated 5 months ago
- ☆67Updated 2 years ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆48Updated 8 months ago
- PandaDock: A Physics-Based Molecular Docking using Python☆80Updated 3 months ago
- Physics-Guided All-Atom Diffusion Model for Accurate Protein-Ligand Complex Prediction☆82Updated 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.☆56Updated 7 months ago
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆59Updated 6 months ago