torchmd / torchmd-protein-thermodynamicsLinks
Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics
☆89Updated 7 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:
- The official repository of Uni-pKa☆72Updated 5 months ago
- Geometric super-resolution for molecular geometries☆41Updated 3 years ago
- ☆69Updated last year
- Timewarp is a research project using deep learning to accelerate molecular dynamics simulation.☆56Updated last year
- Force Fields☆64Updated 7 months ago
- Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"☆21Updated last year
- An application for configuring and running simulations with OpenMM☆73Updated last month
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆42Updated this week
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆47Updated 3 years ago
- MDANCE is a flexible n-ary clustering package for all applications.☆70Updated this week
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆194Updated last year
- ☆15Updated 3 years ago
- The public versio☆63Updated 2 years ago
- TrajCast: Force-Free MD Through Autoregressive Equivariant Networks☆55Updated 4 months ago
- DiAMoNDBack: Diffusion-denoising Autoregressive Model for Non-Deterministic Backmapping of Cα Protein Traces☆19Updated 4 months ago
- ☆44Updated 3 years ago
- ☆56Updated 2 years ago
- Automated Adaptive Absolute alchemical Free Energy calculator☆107Updated last week
- Flow-matching for coarse graining of miniproteins.☆19Updated 2 years ago
- ☆13Updated last year
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆77Updated last week
- pythonic interface to virtual screening software☆89Updated last week
- A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM☆53Updated 3 months ago
- Integrated physics-based and ligand-based modeling.☆64Updated 3 years ago
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆58Updated last month
- An interoperable Python framework for biomolecular simulation.☆121Updated this week
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆129Updated 2 weeks ago
- Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations☆50Updated 4 months ago
- ☆40Updated 2 years ago
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆83Updated 2 months ago