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
  ☆60Updated 3 weeks ago
• oxpig / MolSnapper
  ☆45Updated 3 weeks ago
• forlilab / Ringtail
  Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina
  ☆48Updated last week
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆53Updated 2 years ago
• brueckna2020 / MDFit
  Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics
  ☆18Updated last year
• iriziotis / Uniprot-PDB-mapper
  Quick mapping of Uniprot sequences to PDB structures
  ☆31Updated 2 months ago
• czodrowskilab / VSFlow
  ☆89Updated 3 months ago
• Hoecker-Lab / pocketoptimizer
  Binding pocket optimization based on force fields and docking scoring functions
  ☆33Updated 2 months ago
• THGLab / HiQBind
  Workflow to clean up and fix structural problems in protein-ligand binding datasets
  ☆45Updated 3 weeks ago
• tiwarylab / af2rave
  Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2
  ☆47Updated 3 weeks ago
• kamerlinlab / KIF
  KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.
  ☆29Updated this week
• matteoferla / rdkit_to_params
  Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file
  ☆33Updated last year
• forlilab / cosolvkit
  CosolvKit is a versatile tool for cosolvent MD preparation and analysis
  ☆24Updated 3 weeks ago
• pritampanda15 / PandaMap
  Ligand-Protein Interaction Mapping
  ☆53Updated last month
• protocaller / ProtoCaller
  Full automation of relative protein-ligand binding free energy calculations in GROMACS
  ☆44Updated 4 years ago
• DrugBud-Suite / DockM8
  All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.
  ☆44Updated 4 months ago
• otayfuroglu / deepQM
  ☆28Updated 3 weeks ago
• freeenergylab / FEP-SPell-ABFE
  FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery
  ☆63Updated 4 months ago
• tiwarylab / alphafold2rave
  ☆68Updated 11 months ago
• Lemkul-Lab / gmx_tutorials_jpcb
  Input files for GROMACS tutorials written for the Journal of Physical Chemistry B
  ☆19Updated 10 months ago
• ale94mleon / moldrug
  moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ​
  ☆36Updated last week
• Gervasiolab / OpenBPMD
  ☆65Updated last year
• jule-c / flowr
  ☆38Updated this week
• 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.
  ☆18Updated 3 weeks ago
• aethertier / secstructartist
  A python module to plot secondary structure schemes
  ☆25Updated last year
• jRicciL / ML-ensemble-docking
  Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning
  ☆23Updated 3 years ago
• mangeshdamre / Free-Energy-Landscape
  ☆12Updated 4 years ago
• ChemBioHTP / EnzyHTP
  EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling
  ☆25Updated last week
• JoaoRodrigues / openmm_scripts
  Collection of Python scripts to setup and run simulations with OpenMM
  ☆17Updated 5 years ago
• huichenggong / Learning-Computation-with-Chenggong
  ☆39Updated 10 months ago