Alternatives and similar repositories for torchmd-protein-thermodynamics:

Users that are interested in torchmd-protein-thermodynamics are comparing it to the libraries listed below

• maccallumlab / martini_openmm
  ☆54Updated last year
• KULL-Centre / CALVADOS
  ☆57Updated last week
• tiwarylab / af2rave
  Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2
  ☆46Updated this week
• tiwarylab / alphafold2rave
  ☆68Updated 9 months ago
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆54Updated 3 weeks ago
• torchmd / torchmd-cg
  Example to fit parameters and run CG simulations using TorchMD and Schnet
  ☆45Updated 3 years ago
• luigibonati / deep-learning-slow-modes
  Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"
  ☆20Updated 10 months ago
• cch1999 / posecheck
  Pose checks for 3D Structure-based Drug Design methods
  ☆80Updated 5 months ago
• openforcefield / protein-ligand-benchmark
  Protein-Ligand Benchmark Dataset for Free Energy Calculations
  ☆173Updated 8 months ago
• shuyana / DiffusionProteinLigand
  ☆78Updated last year
• huhlim / cg2all
  Convert coarse-grained protein structure to all-atom model
  ☆37Updated 10 months ago
• Ferg-Lab / DiAMoNDBack
  DiAMoNDBack: Diffusion-denoising Autoregressive Model for Non-Deterministic Backmapping of Cα Protein Traces
  ☆19Updated last year
• tdudgeon / simple-simulate-complex
  Simple protein-ligand complex simulation with OpenMM
  ☆83Updated last year
• general-molecular-simulations / so3lr
  SO3krates and Universal Pairwise Force Field for Molecular Simulation
  ☆91Updated this week
• openmm / openmm-setup
  An application for configuring and running simulations with OpenMM
  ☆65Updated 5 months ago
• olsson-group / ito
  ☆12Updated last year
• openmm / openmm-plumed
  OpenMM plugin to interface with PLUMED
  ☆66Updated last month
• RMeli / gnina-torch
  🔥 PyTorch implementation of GNINA scoring function for molecular docking
  ☆61Updated last month
• MiaoLab20 / gamd-openmm
  Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…
  ☆80Updated 10 months ago
• noegroup / flowm
  Flow-matching for coarse graining of miniproteins.
  ☆18Updated 2 years ago
• coleygroup / shepherd
  Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025]
  ☆62Updated 3 months ago
• MDAnalysis / WorkshopMDMLEdinburgh2022
  ☆64Updated last year
• maccallumlab / meld
  Modeling with limited data
  ☆56Updated 5 months ago
• wwang2 / CoarseGrainingVAE
  Geometric super-resolution for molecular geometries
  ☆40Updated 2 years ago
• LPDI-EPFL / DrugFlow
  Multi-domain Distribution Learning for De Novo Drug Design
  ☆77Updated last month
• RMeli / spyrmsd
  📐 Symmetry-corrected RMSD in Python
  ☆95Updated this week
• aspuru-guzik-group / Tartarus
  A Benchmarking Platform for Realistic And Practical Inverse Molecular Design
  ☆74Updated last year
• learningmatter-mit / GenZProt
  ☆27Updated last year
• schrodinger / public_binding_free_energy_benchmark
  The public versio
  ☆52Updated last year
• openmm / openmm-ml
  High level API for using machine learning models in OpenMM simulations
  ☆101Updated last month