Molecular Dynamics on Google Compute Engine, Colab, AWS (Amazon Web Services) and other Cloud Computing services
☆26Oct 18, 2025Updated 8 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. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Martini 3 Building Blocks for Lipid Nanoparticle Design☆27Mar 18, 2026Updated 3 months ago
- A PyMOL plugin with accompanying Docker image for kinase inhibitor binding and affinity prediction☆12Jun 3, 2024Updated 2 years ago
- SableBind is an open-source framework dedicated to predicting protein-ligand binding affinity☆13Feb 6, 2025Updated last year
- Algorithm for identifying hydrogen bond networks in CG proteins to implement Go-like Martini 3 models☆17Oct 25, 2024Updated last year
- Code for the paper "Learning to engineer protein flexibility".☆22Mar 24, 2026Updated 2 months ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Neural Iterative Selection-Expansion using LigandMPNN/LASErMPNN and Boltz-2x☆33May 11, 2026Updated last month
- FeNNol Pretrained Models Collection☆21Dec 17, 2025Updated 6 months ago
- DockCADD An automated computational framework for molecular docking☆15Mar 31, 2026Updated 2 months ago
- a pipeline for running MD simulations in the presence of probe molecules for druggability assessment☆12Dec 10, 2025Updated 6 months ago
- Protein prediction models implemented with Modal☆34Jun 2, 2026Updated 2 weeks ago
- ☆11Jun 9, 2026Updated last week
- Machine Learning based toxicity prediction tool for small molecules.☆11Feb 13, 2024Updated 2 years ago
- Histidine Protonation State Optimizer for setting up MD simulations based on semi-empirical QM resonance☆20Mar 6, 2026Updated 3 months ago
- All-Atom (Including Hydrogen!) Ligand-Conditioned Protein Sequence Design & Sidechain Packing GNN☆29Jun 12, 2026Updated last week
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- ☆46Dec 30, 2025Updated 5 months ago
- Tools for molecular Docking☆28Jul 24, 2025Updated 10 months ago
- This repo is dedicated to make bioinformatics resources available for anyone who wish to enter this field. (You may find it useful or not…☆29Dec 31, 2023Updated 2 years ago
- ☆18Mar 13, 2024Updated 2 years ago
- ☆13Jul 11, 2023Updated 2 years ago
- Collection of machine learning models for predicting toxicity of molecules☆12May 6, 2020Updated 6 years ago
- protein backbone refinement☆15Sep 12, 2024Updated last year
- Python code to run Supervised Molecular Dynamics (SuMD) simulations☆16Apr 24, 2024Updated 2 years ago
- ☆11Aug 29, 2022Updated 3 years ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- ☆11Aug 30, 2020Updated 5 years ago
- Modelling protein conformational landscape with Alphafold☆59Aug 29, 2025Updated 9 months ago
- ☆18Jun 14, 2023Updated 3 years ago
- Molecular SMILE generation with recurrent neural networks☆22Jul 13, 2025Updated 11 months ago
- A benchmark for 3D biomolecular structure prediction models☆69May 11, 2025Updated last year
- P2DFlow: A Protein Ensemble Generative Model with SE(3) Flow Matching☆44May 22, 2025Updated last year
- Open source code for DyScore☆20Jan 9, 2023Updated 3 years ago
- A simple example to show how to implement the Live Search Ajax Pattern.☆10Nov 11, 2014Updated 11 years ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆40Updated this week
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular☆48Sep 30, 2024Updated last year
- Home of the public Martini 3 lipid parameters☆28Sep 29, 2025Updated 8 months ago
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆13Sep 27, 2024Updated last year
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆173May 22, 2026Updated 3 weeks ago
- Assorted Python Scripts to accompany the gmx analysis tools☆12Jul 16, 2019Updated 6 years ago
- A toolkit developed to predict and analyze PROTAC-mediated ternary complexes using AlphaFold3 and Boltz-1.☆41Jul 17, 2025Updated 11 months ago
- ☆18Aug 28, 2025Updated 9 months ago