Free Parametrization for Small Molecules
☆52Feb 18, 2026Updated last month
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:
- Input files and binding free energy values from our benchmark with QuantumBind-RBFE☆16Apr 16, 2025Updated 11 months ago
- Cloud-based Drug Binding Structure Prediction☆46Feb 9, 2026Updated 2 months ago
- This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration fr…☆33Jun 3, 2025Updated 10 months ago
- OMNI-P2x: A universal neural network potential for excited states☆12Mar 19, 2026Updated 3 weeks ago
- Tools to build coarse grained models and perform simulations with OpenMM☆24Dec 16, 2022Updated 3 years ago
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- Automated Adaptive Absolute alchemical Free Energy calculator☆115Feb 9, 2026Updated 2 months ago
- Analysis framework of dissipation-corrected targeted molecular dynamics (dcTMD) simulations.☆17Updated this week
- Protein representation and design under a single training scheme☆24Mar 3, 2026Updated last month
- Histidine Protonation State Optimizer for setting up MD simulations based on semi-empirical QM resonance☆20Mar 6, 2026Updated last month
- MOPAC wrapper providing the PM6-ML correction☆22Mar 23, 2026Updated 3 weeks ago
- AI-augmented R-group exploration in medicinal chemistry☆20Sep 25, 2024Updated last year
- ☆24Mar 9, 2026Updated last month
- Computational Chemistry Workflows☆56Jul 19, 2022Updated 3 years ago
- A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM☆60Updated this week
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- Discriminator for Model Docking☆11Dec 20, 2024Updated last year
- ☆12May 20, 2019Updated 6 years ago
- Rapid Generation of Rare Event Pathways Using Direction Guided Adaptive Sampling: From Ligand Unbinding to Protein (Un)Folding☆38Nov 25, 2025Updated 4 months ago
- This repository includes the slides and the practicals for the course of Structural Bioinformatics of the MBB/QB degrees at the Universit…☆95Jan 29, 2026Updated 2 months ago
- ☆49Mar 5, 2026Updated last month
- Google Colaboratory Notebooks for Computational Biochemistry☆21Jun 15, 2025Updated 9 months ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆83Jan 8, 2025Updated last year
- Fully automated high-throughput MD pipeline☆90Mar 11, 2026Updated last month
- ☆26Oct 8, 2024Updated last year
- 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.
- Official repo for paper "AlphaFold-Multimer accurately captures interactions and dynamics of intrinsically disordered protein regions"☆17Dec 8, 2024Updated last year
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆25Dec 24, 2025Updated 3 months ago
- byteff source code☆81Feb 26, 2025Updated last year
- High level API for using machine learning models in OpenMM simulations☆157Mar 25, 2026Updated 2 weeks ago
- Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations☆54Apr 30, 2025Updated 11 months ago
- Implementation of AGDIFF: Attention-Enhanced Diffusion for Molecular Geometry Prediction☆16Jun 19, 2025Updated 9 months ago
- ☆71Jul 19, 2023Updated 2 years ago
- Automatic generation of LAMMPS data file for atomistic and coarse-grained simulations of molecular and polymeric materials with various t…☆19Mar 24, 2026Updated 2 weeks ago
- ☆14Jul 5, 2022Updated 3 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting with the flexibility to host WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Cloudways by DigitalOcean.
- Implementation of NeurIPS24 paper "Generalized Protein Pocket Generation with Prior-Informed Flow Matching"☆19May 15, 2025Updated 10 months ago
- Modelling protein conformational landscape with Alphafold☆56Aug 29, 2025Updated 7 months ago
- SST2 implementation in openmm☆20Jan 19, 2026Updated 2 months ago
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆13Jan 6, 2025Updated last year
- MDPath - A tool for calculating allosteric communication pathways in proteins by analyzing the mutual information of residue dihedral ang…☆29Mar 25, 2026Updated 2 weeks ago
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆166Updated this week
- ☆15May 29, 2024Updated last year