☆47Jan 8, 2026Updated 6 months ago
Alternatives and similar repositories for fep_tutorial
Users that are interested in fep_tutorial are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS☆169May 9, 2026Updated 2 months ago
- Python package to run molecular dynamics simulation of a protein-ligand complex in a single line of code.☆183Jul 8, 2026Updated last week
- Rapid Generation of Rare Event Pathways Using Direction Guided Adaptive Sampling: From Ligand Unbinding to Protein (Un)Folding☆38Jul 8, 2026Updated last week
- Histidine Protonation State Optimizer for setting up MD simulations based on semi-empirical QM resonance☆20Mar 6, 2026Updated 4 months ago
- Input files for GROMACS tutorials written for the Journal of Physical Chemistry B☆27Jul 21, 2024Updated 2 years ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- A Multi-Task Generative model for Structure-Based Drug Design☆67Jun 30, 2026Updated 3 weeks ago
- A PyMOL plugin with accompanying Docker image for kinase inhibitor binding and affinity prediction☆12Jun 3, 2024Updated 2 years ago
- Alexandria Chemistry Toolkit☆17Updated this week
- A universal ML model to predict molecular dynamics trajectories with long time steps☆55Jul 5, 2026Updated 2 weeks ago
- PyRosetta4 v2026-02-06 with (Global Interpreter Lock) disabled☆20Mar 22, 2026Updated 3 months ago
- ☆68Jul 7, 2026Updated 2 weeks ago
- ☆50Jun 15, 2026Updated last month
- Elaborate Tutorial for Teaching Molecular Dynamics directed to university students in their graduate program. The course is designed to b…☆43Sep 11, 2025Updated 10 months ago
- Tools for molecular Docking☆28Jul 24, 2025Updated 11 months ago
- 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.
- COBY (Coarse Grained System Builder) can be used to create coarse-grained systems in Martini 3☆49May 22, 2026Updated last month
- AI/ML Based QSAR Modeling and Translation to Deployable QSAR WebApps☆21Oct 26, 2025Updated 8 months ago
- Multiscale Simulation Tool for Backmapping☆22Mar 13, 2026Updated 4 months ago
- ☆90Jul 19, 2023Updated 3 years ago
- ☆15Sep 5, 2025Updated 10 months ago
- MD_quick_plot helps you plot MD simulation data figures using structural and trajectory files. Compatible formats include GROMACS, AMBER,…☆24May 25, 2026Updated last month
- Pipeline converting PDB files to docking-ready PDBQT format☆22Apr 23, 2025Updated last year
- 📽️ Game-changing scripts for molecular visualization — produce Hollywood-quality visuals with scientific accuracy and cinematic impact☆107Jun 10, 2026Updated last month
- PDB-CAT aims to automatically categorize the mmCIF PDB structures based on the type of interaction between atoms in the protein and the l…☆15Jan 21, 2026Updated 6 months ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Molecular Dynamics on Google Compute Engine, Colab, AWS (Amazon Web Services) and other Cloud Computing services☆26Oct 18, 2025Updated 9 months ago
- ☆14Jul 6, 2023Updated 3 years ago
- One protein is all you need (ICLR 2026)☆113Apr 22, 2026Updated 2 months ago
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆13Sep 27, 2024Updated last year
- Efficient manipulation of protein structures in Python☆68Jun 16, 2026Updated last month
- NeuralMD for Protein-ligand Binding Simulation, Nature Communicaitons 2025 https://www.nature.com/articles/s41467-025-67808-z☆49Nov 4, 2025Updated 8 months ago
- An efficient and fully parallelized pure python DFT and electronic structure code with GPU acceleration through just-in-time compilation☆68Jun 24, 2026Updated 3 weeks ago
- Machine Learning tools for Coarse Graining☆32Updated this week
- Molecular Dynamics for Experimentalists☆70Apr 17, 2026Updated 3 months ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- PandaDock: Physics based Molecular Docking with GNN Scoring☆98Feb 25, 2026Updated 4 months ago
- 💊 Cutting-edge automation of computational drug discovery pipelines☆37Jun 14, 2026Updated last month
- Automate seekr handling with seekrflow to decrease time and manual intervention to complete seekr calculations.☆24Updated this week
- Ready-To-Use Pymol Plugin for Docking and Minimization☆12Nov 15, 2025Updated 8 months ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆34Jun 17, 2026Updated last month
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆174May 22, 2026Updated last month
- Code for “Enhancing Diffusion-Based Sampling with Molecular Collective Variables"☆23Dec 17, 2025Updated 7 months ago