Software for automated analysis of molecular dynamics trajectories
☆109Apr 12, 2026Updated last month
Alternatives and similar repositories for FastMDAnalysis
Users that are interested in FastMDAnalysis are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆21Dec 11, 2024Updated last year
- BKChem, a molecular drawing and chemical editor (sketching) software: now ported to Python 3☆110Apr 23, 2026Updated last month
- Energy-guided binder design pipeline built on BindCraft☆18Jun 6, 2025Updated 11 months ago
- [Bioinformatics 2025] Official implementation of the paper "ParaSurf: A Surface-Based Deep Learning Approach for Paratope-Antigen Interac…☆29Jan 28, 2026Updated 3 months ago
- ☆18Feb 2, 2026Updated 3 months ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 2 years ago
- ☆15Apr 14, 2023Updated 3 years ago
- Autoregressive fragment-based diffusion for target-aware ligand design☆36May 23, 2024Updated 2 years ago
- BindCraft modified to make PyRosetta use and installation optional: no license needed☆141Nov 30, 2025Updated 5 months ago
- Boltzina: Efficient and Accurate Virtual Screening via Docking-Guided Binding Prediction with Boltz-2☆93May 16, 2026Updated last week
- Code for designing biased protein states☆81Apr 15, 2026Updated last month
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆19Jun 10, 2023Updated 2 years ago
- SableBind is an open-source framework dedicated to predicting protein-ligand binding affinity☆13Feb 6, 2025Updated last year
- ELViM is a method for visualizing the energy landscapes of biomolecules simulations.☆13Aug 18, 2025Updated 9 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.
- Slides + Iframe = sliFrame☆56Apr 6, 2025Updated last year
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆31May 9, 2026Updated 2 weeks ago
- Run OpenMM with forces provided by any Python program☆40Dec 25, 2024Updated last year
- ☆14Oct 23, 2024Updated last year
- Tools for geometric learning☆12Sep 26, 2025Updated 7 months ago
- benchmarking AI-powered docking methods from the perspective of virtual screening☆34Dec 26, 2024Updated last year
- A collection of useful tutorials for Protein Science☆18Jun 29, 2015Updated 10 years ago
- ☆11Sep 16, 2024Updated last year
- Augmented Memory and Beam Enumeration implementation☆27Jun 9, 2024Updated last year
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆50Mar 11, 2024Updated 2 years ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆59Mar 30, 2026Updated last month
- ☆10Jul 30, 2024Updated last year
- ☆13Apr 15, 2024Updated 2 years ago
- Let LLM run your MDs.☆260Sep 18, 2025Updated 8 months ago
- ☆13Oct 9, 2024Updated last year
- Pipeline converting PDB files to docking-ready PDBQT format☆22Apr 23, 2025Updated last year
- ☆11Aug 13, 2025Updated 9 months ago
- ☆11Jan 2, 2021Updated 5 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Collection of tools to calculate properties of natural or synthetic peptides and proteins.☆72Apr 13, 2026Updated last month
- AI-powered Virtual Screening☆89Jun 23, 2023Updated 2 years ago
- Particle-mesh based calculations of long-range interactions in JAX☆28Updated this week
- Extension of ThermoMPNN for double mutant predictions☆62Mar 23, 2026Updated 2 months ago
- View chemicals as graphs and perform operations on graphs for predictive chemistry☆30Jan 4, 2026Updated 4 months ago
- Analyse metabolic stability predictions using SHapley Additive exPlanations.☆11Jul 26, 2023Updated 2 years ago
- Inference code for scalable emulation of protein equilibrium ensembles with generative deep learning☆812May 14, 2026Updated last week