Alternatives and similar repositories for Free_Energy_Landscape-MD

Users that are interested in Free_Energy_Landscape-MD are comparing it to the libraries listed below

• hongliangduan / HighFold
  ☆36Updated last year
• bunzela / AIzymes
  ☆63Updated 2 months ago
• huhlim / alphafold-multistate
  ☆42Updated last year
• schwallergroup / DynaMate
  ☆22Updated last week
• briandasantini / cPEPmatch
  Tool to design cyclic peptides that mimic proteins and target their binding partners.
  ☆16Updated last year
• mabr3112 / riff_diff_protflow
  ProtFlow Implementation of the RiffDiff pipeline to design enzymes from theozymes.
  ☆62Updated 3 weeks ago
• huhlim / cg2all
  Convert coarse-grained protein structure to all-atom model
  ☆47Updated 6 months ago
• polizzilab / LASErMPNN
  All-Atom (Including Hydrogen!) Ligand-Conditioned Protein Sequence Design & Sidechain Packing Model
  ☆25Updated last week
• matteoferla / rdkit_to_params
  Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file
  ☆36Updated last month
• Hoecker-Lab / pocketoptimizer
  Binding pocket optimization based on force fields and docking scoring functions
  ☆37Updated 9 months ago
• GMdSilva / gms_natcomms_1705932980_data
  Data sharing for High-throughput Prediction of Changes in Protein Conformational Distributions with Subsampled AlphaFold2
  ☆42Updated last year
• KexinZhangResearch / PhysDock
  Physics-Guided All-Atom Diffusion Model for Accurate Protein-Ligand Complex Prediction
  ☆84Updated 2 months ago
• forlilab / cosolvkit
  CosolvKit is a versatile tool for cosolvent MD preparation and analysis
  ☆28Updated 2 months ago
• wallnerlab / AFsample2
  Modelling protein conformational landscape with Alphafold
  ☆54Updated 4 months ago
• ale94mleon / BindFlow
  A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS
  ☆123Updated 3 weeks ago
• Zhang-Runze / PackDock
  PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking
  ☆39Updated 2 months ago
• ci-lab-cz / streamd
  Fully automated high-throughput MD pipeline
  ☆86Updated this week
• tiejundong / FlexPose
  FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.
  ☆54Updated 2 years ago
• BIMSBbioinfo / PocketVina
  GPU-accelerated protein-ligand docking with automated pocket detection, exploring through multi-pocket conditioning. Official Implementa…
  ☆67Updated last month
• gfzhou / OpenVS
  Codes and scripts for "An artificial intelligence accelerated virtual screening platform for drug discovery"
  ☆62Updated last year
• regeneron-mpds / propermab
  ☆43Updated 9 months ago
• MolecularAI / PepINVENT
  ☆56Updated 9 months ago
• MiaoLab20 / pyreweighting
  ☆32Updated 2 years ago
• freeenergylab / FEP-SPell-ABFE
  FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery
  ☆78Updated 11 months ago
• tdudgeon / simple-simulate-complex
  Simple protein-ligand complex simulation with OpenMM
  ☆91Updated 2 years ago
• ProteinDesignLab / IgVAE
  A variational autoencoder that directly generates the 3D coordinates of immunoglobulin protein backbones.
  ☆32Updated 3 years ago
• Gervasiolab / OpenBPMD
  ☆68Updated 2 years ago
• Ryan-Hu-Hu-Hu / GRACE
  GRACE: Generative Renaissance in Artificial Computational Enzyme Design
  ☆19Updated 11 months ago
• aai-research-lab / FastMDAnalysis
  Software for automated analysis of molecular dynamics trajectories
  ☆47Updated 3 weeks ago
• guyujun / FunclibLocal
  Rosetta Funclib
  ☆24Updated 5 years ago