Free Parametrization for Small Molecules
☆66Jun 30, 2026Updated 3 weeks ago
Alternatives and similar repositories for ParametrizANI
Users that are interested in ParametrizANI are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆22Sep 19, 2025Updated 10 months ago
- Cloud-based Drug Binding Structure Prediction☆48Jul 13, 2026Updated last week
- ☆90Jul 19, 2023Updated 3 years ago
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆174May 22, 2026Updated 2 months ago
- Official repo for paper "AlphaFold-Multimer accurately captures interactions and dynamics of intrinsically disordered protein regions"☆17Dec 8, 2024Updated last year
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Input files and binding free energy values from our benchmark with QuantumBind-RBFE☆16Apr 16, 2025Updated last year
- Fully automated high-throughput MD pipeline☆103Updated this week
- ☆14Jun 11, 2024Updated 2 years ago
- Automated Adaptive Absolute alchemical Free Energy calculator☆123Updated this week
- Design scripts corresponding to "Computational design of sequence-specific DNA-binding proteins."☆21Oct 23, 2025Updated 9 months ago
- gpu implementation mopac☆16Oct 11, 2025Updated 9 months ago
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆26Dec 24, 2025Updated 7 months ago
- Weighted Ensemble Data Analysis and Plotting☆27Jul 17, 2026Updated last week
- A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS☆169May 9, 2026Updated 2 months ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- An interoperable Python framework for biomolecular simulation.☆166Updated this week
- MDANCE: Hyper-efficient tools to process molecular dynamics simulations.☆147Jul 7, 2026Updated 2 weeks ago
- Cheminformatics package from the Miranda-Quintana group☆22Jun 20, 2026Updated last month
- Cloud-based molecular simulations for everyone☆499Jan 20, 2026Updated 6 months ago
- AI-augmented R-group exploration in medicinal chemistry☆20Sep 25, 2024Updated last year
- Parameter Refinement Engine for Smirnoff Training / Optimisation. Train bespoke SMIRNOFF force fields quickly using a machine learning po…☆23Updated this week
- design by evolutionary algorithm☆23Updated this week
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆31Sep 27, 2023Updated 2 years ago
- code and source data for de novo design of Kemp elimination paper☆26Sep 18, 2025Updated 10 months 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.
- A tutorial for Streamlined Alchemical Free Energy Perturbations with NAMD☆16Apr 3, 2026Updated 3 months ago
- Python code to run Thermal Titration Molecular Dynamics (TTMD) simulations☆21Feb 25, 2026Updated 4 months ago
- iPBSA minimizes docked receptor-ligand conformations in implicit solvent and calculates the binding free energy with MM/PB(GB)SA methods.…☆13Oct 10, 2023Updated 2 years ago
- Potts model-based protein sequence design☆107Jul 1, 2026Updated 3 weeks ago
- Generic Machine Learning Potential for Accelerating Transition State Search in Organic Synthesis.☆16Mar 29, 2026Updated 3 months ago
- Code for running BinderFlow☆66Jun 22, 2026Updated last month
- Visual Interactive Analysis of Molecular Dynamics☆326Jun 30, 2026Updated 3 weeks ago
- High level API for using machine learning models in OpenMM simulations☆176Jul 17, 2026Updated last week
- ParametrizANI - Fast, Accurate and Free Dihedral Parametrization in the Cloud with TorchANI☆22Jul 28, 2025Updated 11 months ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Code for ApoDock☆21Apr 7, 2025Updated last year
- MDPath - A tool for calculating allosteric communication pathways in proteins by analyzing the mutual information of residue dihedral ang…☆30Jun 18, 2026Updated last month
- Analysis of non-covalent interactions in MD trajectories☆69Jan 3, 2025Updated last year
- Features Based Conformational Clustering of MD trajectories. See details at:☆11Nov 20, 2025Updated 8 months ago
- Let LLM run your MDs.☆263Sep 18, 2025Updated 10 months ago
- This repository provides with custom code and analysis scripts to generate structural ensembles of intrinsically disordered proteins by u…☆24Oct 31, 2025Updated 8 months ago
- Interaction Fingerprints for protein-ligand complexes and more☆511Updated this week