Alternatives and similar repositories for a3fe

Users that are interested in a3fe are comparing it to the libraries listed below

• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆131Updated last week
• MiaoLab20 / gamd-openmm
  Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…
  ☆88Updated 4 months ago
• schrodinger / public_binding_free_energy_benchmark
  The public versio
  ☆67Updated 2 years ago
• Gallicchio-Lab / openmm-atmmetaforce-plugin
  An OpenMM plugin that implements the Alchemical Transfer Potential
  ☆39Updated 2 years ago
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆84Updated 7 months ago
• molinfo-vienna / CDPKit
  The Chemical Data Processing Toolkit
  ☆102Updated this week
• paulrobustelli / Force-Fields
  Force Fields
  ☆66Updated 9 months ago
• graeter-group / grappa
  A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM
  ☆55Updated this week
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆79Updated 2 years ago
• callumjd / AMBER-Membrane_protein_tutorial
  Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen
  ☆68Updated 2 years ago
• bigginlab / ABFE_workflow
  This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.
  ☆57Updated 7 months ago
• freeenergylab / FEP-SPell-ABFE
  FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery
  ☆76Updated 10 months ago
• tdudgeon / simple-simulate-complex
  Simple protein-ligand complex simulation with OpenMM
  ☆91Updated 2 years ago
• mqcomplab / MDANCE
  MDANCE is a flexible n-ary clustering package for all applications.
  ☆93Updated last week
• essex-lab / grand
  A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.
  ☆72Updated 2 years ago
• HITS-MCM / gromacs-ramd
  Random Acceleration Molecular Dynamics in GROMACS
  ☆40Updated last year
• OpenFreeEnergy / IndustryBenchmarks2024
  Repository for the 2024 OpenFE industry benchmark efforts
  ☆25Updated last month
• CBDD / rDock
  rDock is a fast and versatile Open Source docking program that can be used to dock small molecules against proteins and nucleic acids. It…
  ☆62Updated 8 months ago
• asapdiscovery / asapdiscovery
  Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium
  ☆45Updated last month
• MDAnalysis / WorkshopMDMLEdinburgh2022
  ☆65Updated 3 months ago
• durrantlab / gypsum_dl
  Open-source tool to generate 3D-ready small molecules for virtual screening
  ☆69Updated last week
• forlilab / waterkit
  Tool to predict water molecules placement and energy in ligand binding sites
  ☆33Updated 2 months ago
• cosconatilab / PyRMD
  AI-powered Virtual Screening
  ☆85Updated 2 years ago
• BrooksResearchGroup-UM / pyCHARMM-Workshop
  pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the Univer…
  ☆72Updated last month
• Gervasiolab / OpenBPMD
  ☆68Updated 2 years ago
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆56Updated 3 years ago
• THGLab / HiQBind
  Workflow to clean up and fix structural problems in protein-ligand binding datasets
  ☆59Updated this week
• OpenBioSim / biosimspace
  An interoperable Python framework for biomolecular simulation.
  ☆132Updated this week
• ghiander / novana
  Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆52Updated 8 months ago
• wlsong / PyLipID
  A python toolkit for analysing membrane protein-lipid interactions.
  ☆67Updated 3 weeks ago