Alternatives and similar repositories for free_energy_landscape

Users that are interested in free_energy_landscape are comparing it to the libraries listed below

• fhh2626 / BFEE2
  binding free energy estimator 2
  ☆123Updated 2 months ago
• wolberlab / OpenMMDL
  Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes
  ☆142Updated last month
• deGrootLab / pmx
  Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
  ☆153Updated 3 weeks ago
• MiaoLab20 / gamd-openmm
  Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…
  ☆83Updated 2 weeks ago
• schrodinger / public_binding_free_energy_benchmark
  The public versio
  ☆61Updated 2 years ago
• ingcoder / dock-prep
  Pipeline converting PDB files to docking-ready PDBQT format
  ☆21Updated 3 months ago
• MolSSI-Education / iqb-2025
  This repository contains notebooks for the workshop Python for Cheminformatics-Driven Molecular Docking held on May 1, 2025 in collaborat…
  ☆82Updated 2 months ago
• Gervasiolab / OpenBPMD
  ☆67Updated 2 years ago
• tdudgeon / simple-simulate-complex
  Simple protein-ligand complex simulation with OpenMM
  ☆86Updated last year
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆78Updated 2 years ago
• callumjd / AMBER-Membrane_protein_tutorial
  Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen
  ☆66Updated last year
• durrantlab / gypsum_dl
  Open-source tool to generate 3D-ready small molecules for virtual screening
  ☆60Updated 3 weeks ago
• mqcomplab / bitbirch
  BitBIRCH clustering algorithm
  ☆89Updated 2 months ago
• katritchlab / V-SYNTHES
  ☆76Updated 3 years ago
• durrantlab / dimorphite_dl
  Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range
  ☆37Updated last month
• THGLab / HiQBind
  Workflow to clean up and fix structural problems in protein-ligand binding datasets
  ☆50Updated 2 months ago
• ingcoder / unomd
  Python package to run molecular dynamics simulation of a protein-ligand complex in a single line of code.
  ☆161Updated 2 weeks ago
• freeenergylab / FEP-SPell-ABFE
  FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery
  ☆69Updated 6 months ago
• huichenggong / Learning-Computation-with-Chenggong
  ☆39Updated last year
• BrooksResearchGroup-UM / pyCHARMM-Workshop
  pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the Univer…
  ☆71Updated 6 months ago
• DrrDom / rdkit-scripts
  rdkit scripts making life easier
  ☆70Updated 3 months ago
• DrugBud-Suite / CADD_Vault
  ☆52Updated 4 months ago
• Electrostatics / pdb2pqr
  PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.
  ☆150Updated 5 months ago
• HFooladi / GNNs-For-Chemists
  Implementations of different GNNs from scratch for chemists
  ☆141Updated last week
• MCompChem / fep-benchmark
  Benchmark set for relative free energy calculations.
  ☆110Updated last year
• maccallumlab / martini_openmm
  ☆54Updated 2 years ago
• marrink-lab / vermouth-martinize
  Describe and apply transformation on molecular structures and topologies
  ☆118Updated this week
• dptech-corp / Uni-GBSA
  An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…
  ☆112Updated 8 months ago
• CCPBioSim / qmmm-workshop
  Workshop teaching QMMM using Amber
  ☆65Updated 2 years ago
• forlilab / Ringtail
  Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina
  ☆50Updated last month