Alternatives and similar repositories for AutoFEP_For_GMX

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

• huichenggong / Learning-Computation-with-Chenggong
  ☆40Updated last year
• freeenergylab / FEP-SPell-ABFE
  FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery
  ☆79Updated last year
• Gervasiolab / OpenBPMD
  ☆69Updated 2 years ago
• forlilab / cosolvkit
  CosolvKit is a versatile tool for cosolvent MD preparation and analysis
  ☆28Updated 2 months ago
• dooo12332 / AlphaTraj
  Pocket dynamics analysis tool
  ☆16Updated 8 months ago
• cyangNYU / delta_LinF9_XGB
  ☆15Updated 3 years ago
• 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
• durrantlab / deepfrag
  DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…
  ☆29Updated 6 months 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.
  ☆60Updated last month
• karanicolaslab / PROTAC_ternary
  ☆19Updated 3 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
• ci-lab-cz / streamd
  Fully automated high-throughput MD pipeline
  ☆86Updated last week
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆82Updated 2 years ago
• fhh2626 / BFEE2
  binding free energy estimator 2
  ☆136Updated this week
• qusers / qligfep
  ☆67Updated 3 months ago
• huifengzhao / CPSet
  ☆13Updated 2 years ago
• GHeinzelmann / GHOAT.py
  The Guest HOst Affinity Tool (GHOAT.py) is a fully automated tool for absolute binding free energy calculations on guest-host systems.
  ☆21Updated 8 months ago
• ale94mleon / BindFlow
  A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS
  ☆135Updated last month
• THGLab / HiQBind
  Workflow to clean up and fix structural problems in protein-ligand binding datasets
  ☆66Updated 2 months ago
• durrantlab / gypsum_dl
  Open-source tool to generate 3D-ready small molecules for virtual screening
  ☆76Updated 2 months ago
• aai-research-lab / FastMDAnalysis
  Software for automated analysis of molecular dynamics trajectories
  ☆51Updated last month
• sc8668 / GenScore
  ☆40Updated last year
• keisuke-yanagisawa / exprorer
  EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation
  ☆11Updated 3 years ago
• monterosatx / molecular-surface-mining
  Code used to mine surfaces.
  ☆25Updated 10 months ago
• monterosatx / gloop-mining
  Code used in paper for G-loop mining.
  ☆20Updated 10 months ago
• quantaosun / Gromacs-ABF
  This script is designed for evaluating the binding affinity between a protein target and a small molecule, by calculating the binding fre…
  ☆14Updated 2 years ago
• UCL-CCS / TIES_MD
  Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.
  ☆34Updated 2 years ago
• briandasantini / cPEPmatch
  Tool to design cyclic peptides that mimic proteins and target their binding partners.
  ☆17Updated last year
• linfranksong / Input_TI
  ☆10Updated 5 years ago
• MottaStefano / PathDetect-SOM
  A tool for the analysis of pathways sampled in molecular dynamics simulations based on Self-Organizing Maps (SOM)
  ☆10Updated 3 years ago