Alternatives and similar repositories for Molecular-Dynamics-on-AWS-and-Cloud-Computing

Users that are interested in Molecular-Dynamics-on-AWS-and-Cloud-Computing are comparing it to the libraries listed below

• ci-lab-cz / streamd
  Fully automated high-throughput MD pipeline
  ☆86Updated this week
• pritampanda15 / PandaMap
  Ligand-Protein Interaction Mapping
  ☆69Updated 7 months ago
• iriziotis / Uniprot-PDB-mapper
  Quick mapping of Uniprot sequences to PDB structures
  ☆36Updated 8 months ago
• forlilab / Ringtail
  Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina
  ☆56Updated last week
• THGLab / HiQBind
  Workflow to clean up and fix structural problems in protein-ligand binding datasets
  ☆63Updated last month
• ale94mleon / BindFlow
  A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS
  ☆123Updated 3 weeks ago
• czodrowskilab / VSFlow
  ☆99Updated 10 months ago
• tubiana / protocolGromacs
  Automatic gromacs protocol from preparation to production with ligand parametrization through
  ☆77Updated 8 months ago
• novonordisk-research / pepfunn
  Python package for the analysis of natural and modified peptides using a set of modules to study their sequences
  ☆43Updated 3 weeks ago
• Hoecker-Lab / pocketoptimizer
  Binding pocket optimization based on force fields and docking scoring functions
  ☆37Updated 9 months ago
• matteoferla / rdkit_to_params
  Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file
  ☆36Updated 3 weeks ago
• MolecularAI / PepINVENT
  ☆56Updated 9 months ago
• oxpig / MolSnapper
  ☆52Updated 7 months ago
• tiwarylab / af2rave
  Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2
  ☆59Updated last month
• cosconatilab / PyRMD
  AI-powered Virtual Screening
  ☆85Updated 2 years ago
• xuhuihuang / featuredock
  FeatureDock is a protein-ligand docking software guided by physicochemical feature-based local environment learning using Transformer
  ☆38Updated last year
• DrugBud-Suite / DockM8
  All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.
  ☆50Updated last month
• brueckna2020 / MDFit
  Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics
  ☆19Updated last year
• Gervasiolab / OpenBPMD
  ☆68Updated 2 years ago
• VicFisher / DiffPhore
  Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping
  ☆46Updated 6 months ago
• tdudgeon / simple-simulate-complex
  Simple protein-ligand complex simulation with OpenMM
  ☆91Updated 2 years ago
• dkoes / pharmit
  Open-source online virtual screening tools for large databases
  ☆34Updated this week
• qusers / qligfep
  ☆66Updated 2 months ago
• Valdes-Tresanco-MS / AMDock-win
  (Windows) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina
  ☆67Updated 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
• Lemkul-Lab / gmx_tutorials_jpcb
  Input files for GROMACS tutorials written for the Journal of Physical Chemistry B
  ☆23Updated last year
• SeonghwanSeo / PharmacoNet
  Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)
  ☆83Updated 5 months ago
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆56Updated 3 years ago
• protocaller / ProtoCaller
  Full automation of relative protein-ligand binding free energy calculations in GROMACS
  ☆46Updated 4 years ago
• RUBi-ZA / MD-TASK
  Tool suite for analysing molecular dynamics trajectories using network analysis and PRS
  ☆52Updated 6 months ago