Alternatives and similar repositories for Free-Energy-Landscape

Users that are interested in Free-Energy-Landscape are comparing it to the libraries listed below

• ci-lab-cz / streamd
  Fully automated high-throughput MD pipeline
  ☆79Updated last month
• iriziotis / Uniprot-PDB-mapper
  Quick mapping of Uniprot sequences to PDB structures
  ☆34Updated 6 months ago
• Hoecker-Lab / pocketoptimizer
  Binding pocket optimization based on force fields and docking scoring functions
  ☆34Updated 6 months ago
• wells-wood-research / drMD
  Molecular Dynamics for Experimentalists
  ☆63Updated last week
• forlilab / Ringtail
  Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina
  ☆52Updated 3 months ago
• matteoferla / rdkit_to_params
  Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file
  ☆35Updated 2 months ago
• Lemkul-Lab / gmx_tutorials_jpcb
  Input files for GROMACS tutorials written for the Journal of Physical Chemistry B
  ☆23Updated last year
• forlilab / cosolvkit
  CosolvKit is a versatile tool for cosolvent MD preparation and analysis
  ☆25Updated 5 months ago
• ale94mleon / BindFlow
  A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS
  ☆82Updated this week
• BrooksResearchGroup-UM / pyCHARMM-Workshop
  pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the Univer…
  ☆71Updated this week
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆55Updated 3 years ago
• Gervasiolab / OpenBPMD
  ☆67Updated 2 years ago
• gfzhou / OpenVS
  Codes and scripts for "An artificial intelligence accelerated virtual screening platform for drug discovery"
  ☆58Updated 9 months ago
• abeebyekeen / CHAPERONg
  CHAPERONg: An automated pipeline for GROMACS MD simulations and trajectory analyses
  ☆51Updated 2 months ago
• kamerlinlab / KIF
  KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.
  ☆31Updated last month
• tubiana / protocolGromacs
  Automatic gromacs protocol from preparation to production with ligand parametrization through
  ☆73Updated 6 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…
  ☆58Updated 5 months ago
• czodrowskilab / VSFlow
  ☆96Updated 7 months ago
• THGLab / HiQBind
  Workflow to clean up and fix structural problems in protein-ligand binding datasets
  ☆55Updated 5 months ago
• oxpig / MolSnapper
  ☆51Updated 5 months ago
• giaguaro / PROTACable
  PROTACable is an end-to-end in-silico design toolkit for novel PROTACs
  ☆29Updated last year
• ChemBioHTP / EnzyHTP
  EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling
  ☆29Updated this week
• aethertier / secstructartist
  A python module to plot secondary structure schemes
  ☆25Updated last year
• pritampanda15 / PandaMap
  Ligand-Protein Interaction Mapping
  ☆62Updated 5 months ago
• MolecularAI / PepINVENT
  ☆48Updated 6 months ago
• karagol-taner / Molecular-Dynamics-on-AWS-and-Cloud-Computing
  Molecular Dynamics on Google Compute Engine, Colab, AWS (Amazon Web Services) and other Cloud Computing services
  ☆19Updated 3 weeks ago
• bunzela / AIzymes
  ☆57Updated 2 months ago
• protocaller / ProtoCaller
  Full automation of relative protein-ligand binding free energy calculations in GROMACS
  ☆45Updated 4 years ago
• sbhakat / AF-cryptic-pocket
  Cryptic pocket prediction using AlphaFold 2
  ☆24Updated 2 years ago
• molecularmodelingsection / SuMD
  Python code to run Supervised Molecular Dynamics (SuMD) simulations
  ☆15Updated last year