Ferg-Lab / DiAMoNDBack
DiAMoNDBack: Diffusion-denoising Autoregressive Model for Non-Deterministic Backmapping of Cα Protein Traces
☆19Updated 11 months ago
Alternatives and similar repositories for DiAMoNDBack:
Users that are interested in DiAMoNDBack are comparing it to the libraries listed below
- Convert coarse-grained protein structure to all-atom model☆37Updated 7 months ago
- The official repository of Uni-pKa☆43Updated 2 months ago
- Flow-matching for coarse graining of miniproteins.☆16Updated 2 years ago
- Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"☆19Updated 8 months ago
- Tools to build coarse grained models and perform simulations with OpenMM☆20Updated 2 years ago
- ☆68Updated 7 months ago
- ☆26Updated 11 months ago
- A simple implementation of replica exchange MD simulations for OpenMM.☆23Updated 3 years ago
- Diffusion model for transition state prediction☆31Updated last year
- Generate intrinsically disordered peptide conformations via machine learning☆17Updated 8 months ago
- ☆11Updated 8 months ago
- an ultra-fast and accurate program for deterministic protein sidechain packing☆29Updated 2 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025]☆47Updated last month
- Bayesian Multistate Bennett Acceptance Ratio Method☆13Updated last month
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated this week
- protein conformational spaces meet machine learning☆45Updated this week
- The public versio☆44Updated last year
- ☆29Updated last year
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆76Updated 3 weeks ago
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆30Updated last year
- Geometric super-resolution for molecular geometries☆39Updated 2 years ago
- LAST: Latent Space Assisted Adaptive Sampling for Protein Trajectories☆11Updated 2 years ago
- TMol☆31Updated this week
- Cryptic pocket prediction using AlphaFold 2☆22Updated 2 years ago
- ☆30Updated 4 months ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆35Updated 2 weeks ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆18Updated last year
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆46Updated 3 months ago
- Enhanced sampling methods for molecular dynamics simulations☆36Updated 2 years ago