Alternatives and similar repositories for FEP-SPell-ABFE

Users that are interested in FEP-SPell-ABFE are comparing it to the libraries listed below

• Gervasiolab / OpenBPMD
  ☆67Updated 2 years ago
• forlilab / cosolvkit
  CosolvKit is a versatile tool for cosolvent MD preparation and analysis
  ☆25Updated 2 months ago
• schrodinger / public_binding_free_energy_benchmark
  The public versio
  ☆61Updated 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.
  ☆50Updated 4 months 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
• 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.
  ☆19Updated 2 months ago
• THGLab / HiQBind
  Workflow to clean up and fix structural problems in protein-ligand binding datasets
  ☆50Updated 2 months 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…
  ☆57Updated 3 months ago
• huichenggong / Learning-Computation-with-Chenggong
  ☆39Updated last year
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆78Updated 2 years ago
• durrantlab / deepfrag
  DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…
  ☆25Updated last month
• forlilab / waterkit
  Tool to predict water molecules placement and energy in ligand binding sites
  ☆28Updated last week
• dooo12332 / AlphaTraj
  Pocket dynamics analysis tool
  ☆15Updated 2 months ago
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆45Updated 2 years ago
• brueckna2020 / MDFit
  Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics
  ☆19Updated last year
• DrugBud-Suite / CADD_Vault
  ☆52Updated 4 months ago
• durrantlab / gypsum_dl
  Open-source tool to generate 3D-ready small molecules for virtual screening
  ☆60Updated 3 weeks ago
• ci-lab-cz / streamd
  Fully automated high-throughput MD pipeline
  ☆63Updated last month
• OdinZhang / Delete
  A universal structure-directed lead optimization
  ☆44Updated 4 months ago
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆54Updated 3 years ago
• fhh2626 / BFEE2
  binding free energy estimator 2
  ☆123Updated 2 months 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
• 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
• dlukauskis / OpenBPMD
  ☆13Updated 5 months ago
• michellab / BioSimSpaceTutorials
  ☆25Updated last year
• Gallicchio-Lab / openmm-atmmetaforce-plugin
  An OpenMM plugin that implements the Alchemical Transfer Potential
  ☆40Updated 2 years ago
• MolecularAI / Lib-INVENT
  ☆56Updated 2 years ago
• keisuke-yanagisawa / exprorer
  EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation
  ☆11Updated 3 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
• tdudgeon / simple-simulate-complex
  Simple protein-ligand complex simulation with OpenMM
  ☆86Updated last year