Alternatives and similar repositories for gmx_MMPBSA

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

• forlilab / Meeko
  Interface for AutoDock, molecule parameterization
  ☆304Updated last week
• Discngine / fpocket
  fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scien…
  ☆396Updated last year
• rdk / p2rank
  P2Rank: Protein-ligand binding site prediction from protein structure based on machine learning.
  ☆355Updated 3 weeks ago
• jensengroup / propka
  PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.
  ☆321Updated last year
• luancarvalhomartins / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆194Updated 2 years ago
• AngelRuizMoreno / Jupyter_Dock
  Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting f…
  ☆273Updated last year
• ChatMol / gromacs_copilot
  Let LLM run your MDs.
  ☆228Updated last month
• Electrostatics / pdb2pqr
  PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.
  ☆156Updated 7 months ago
• QVina / qvina
  Accurately speed up AutoDock Vina
  ☆155Updated last year
• dptech-corp / Uni-Dock
  Uni-Dock: a GPU-accelerated molecular docking program
  ☆253Updated last month
• chemosim-lab / ProLIF
  Interaction Fingerprints for protein-ligand complexes and more
  ☆446Updated last month
• GHeinzelmann / BAT.py
  The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…
  ☆211Updated 2 weeks ago
• haddocking / haddock3
  Official repo of the modular BioExcel version of HADDOCK
  ☆198Updated this week
• luwei0917 / DynamicBind
  repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model
  ☆267Updated last year
• pablo-arantes / making-it-rain
  Cloud-based molecular simulations for everyone
  ☆452Updated 3 weeks ago
• alanwilter / acpype
  OFFICIAL: AnteChamber PYthon Parser interfacE
  ☆236Updated 4 months ago
• openmm / pdbfixer
  PDBFixer fixes problems in PDB files
  ☆594Updated last month
• CharlesHahn / DuIvyTools
  A Tool to process and visualize the results of molecular dynamics simulations(GROMACS).
  ☆82Updated last year
• PDB-REDO / dssp
  Application to assign secondary structure to proteins
  ☆222Updated last month
• dockstring / dockstring
  A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discover…
  ☆175Updated 2 weeks ago
• zrqiao / NeuralPLexer
  NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model
  ☆308Updated 2 weeks ago
• wallnerlab / DockQ
  DockQ is a single continuous quality measure for Protein, Nucleic Acids and Small Molecule Docking Models
  ☆331Updated 2 months ago
• Valdes-Tresanco-MS / AutoDockTools_py3
  Python3 translation of AutoDockTools
  ☆128Updated last year
• openmm / openmmforcefields
  CHARMM and AMBER forcefields for OpenMM (with small molecule support)
  ☆328Updated last week
• rlabduke / reduce
  Reduce - tool for adding and correcting hydrogens in PDB files
  ☆156Updated 5 months ago
• patrickbryant1 / Umol
  Protein-ligand structure prediction
  ☆229Updated 2 months ago
• baker-laboratory / PLACER
  PLACER is graph neural network for local prediction of protein-ligand conformational ensembles.
  ☆173Updated 7 months ago
• Electrostatics / apbs
  Software for biomolecular electrostatics and solvation calculations
  ☆114Updated last year
• ChatMol / ChatMol
  ChatMol
  ☆236Updated 7 months ago
• swansonk14 / admet_ai
  Training and prediction scripts for Chemprop models trained on ADMET datasets
  ☆228Updated last month