Alternatives and similar repositories for BFEE2

Users that are interested in BFEE2 are comparing it to the libraries listed below

• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆82Updated 2 years ago
• callumjd / AMBER-Membrane_protein_tutorial
  Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen
  ☆70Updated 2 years ago
• MiaoLab20 / gamd-openmm
  Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…
  ☆89Updated 5 months ago
• durrantlab / gypsum_dl
  Open-source tool to generate 3D-ready small molecules for virtual screening
  ☆76Updated last month
• luancarvalhomartins / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆201Updated 2 years ago
• freeenergylab / FEP-SPell-ABFE
  FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery
  ☆79Updated last year
• deGrootLab / pmx
  Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
  ☆166Updated 5 months ago
• Gervasiolab / OpenBPMD
  ☆69Updated 2 years ago
• MCompChem / fep-benchmark
  Benchmark set for relative free energy calculations.
  ☆118Updated last year
• huichenggong / Learning-Computation-with-Chenggong
  ☆40Updated last year
• quantaosun / Dock-MD-FEP
  Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…
  ☆59Updated 8 months ago
• schrodinger / public_binding_free_energy_benchmark
  The public versio
  ☆77Updated 2 years ago
• CharlesHahn / DuIvy
  some scripts for analysis of MD and CADD. And some tutorials.
  ☆61Updated last year
• wolberlab / OpenMMDL
  Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes
  ☆157Updated last month
• ingcoder / dock-prep
  Pipeline converting PDB files to docking-ready PDBQT format
  ☆21Updated 8 months ago
• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆133Updated 2 months ago
• DrugBud-Suite / CADD_Vault
  ☆62Updated 9 months ago
• tdudgeon / simple-simulate-complex
  Simple protein-ligand complex simulation with OpenMM
  ☆91Updated 2 years ago
• 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…
  ☆123Updated last year
• qusers / qligfep
  ☆67Updated 3 months ago
• katritchlab / V-SYNTHES
  ☆80Updated 4 years ago
• ci-lab-cz / streamd
  Fully automated high-throughput MD pipeline
  ☆86Updated last week
• CharlesHahn / DuIvyTools
  A Tool to process and visualize the results of molecular dynamics simulations(GROMACS).
  ☆91Updated 2 months ago
• durrantlab / dimorphite_dl
  Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range
  ☆51Updated last month
• 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.
  ☆60Updated 3 weeks ago
• ChemBioHTP / EnzyHTP
  EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling
  ☆31Updated this week
• mqcomplab / bitbirch
  BitBIRCH clustering algorithm
  ☆115Updated 2 months ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆77Updated 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 2 weeks ago
• maccallumlab / martini_openmm
  ☆61Updated last month