torchmd / torchmd-protein-thermodynamicsLinks
Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics
☆89Updated 8 months ago
Alternatives and similar repositories for torchmd-protein-thermodynamics
Users that are interested in torchmd-protein-thermodynamics are comparing it to the libraries listed below
Sorting:
- ☆71Updated 3 months ago
- The official repository of Uni-pKa☆79Updated 6 months ago
- Geometric super-resolution for molecular geometries☆41Updated 3 years ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆48Updated 3 years ago
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆198Updated last year
- An interoperable Python framework for biomolecular simulation.☆126Updated this week
- Force Fields☆65Updated 8 months ago
- ☆56Updated 2 years ago
- ☆70Updated last year
- ☆78Updated last year
- Timewarp is a research project using deep learning to accelerate molecular dynamics simulation.☆56Updated last year
- ☆14Updated last year
- Multi-domain Distribution Learning for De Novo Drug Design☆116Updated last month
- TrajCast: Force-Free MD Through Autoregressive Equivariant Networks☆55Updated last week
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆77Updated 4 months ago
- Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"☆21Updated last year
- DiAMoNDBack: Diffusion-denoising Autoregressive Model for Non-Deterministic Backmapping of Cα Protein Traces☆19Updated 4 months ago
- Flow-matching for coarse graining of miniproteins.☆19Updated 2 years ago
- An application for configuring and running simulations with OpenMM☆74Updated last week
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆69Updated 7 months ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆43Updated 2 weeks ago
- A high-performance, GPU-accelerated library for key computational chemistry tasks, such as molecular similarity, conformer generation, an…☆158Updated last week
- High level API for using machine learning models in OpenMM simulations☆126Updated last month
- ☆64Updated 5 months ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆129Updated last month
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆66Updated 10 months ago
- Pose checks for 3D Structure-based Drug Design methods☆91Updated 11 months ago
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆130Updated 2 weeks ago
- Simple, lightweight package for genetic algorithms on molecules☆56Updated 11 months ago
- A comprehensive toolkit for predicting free energies☆56Updated 8 months ago