Alternatives and similar repositories for EnzyHTP

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

• intbio / gromacs_ff
  Trusted force field files for gromacs
  ☆50Updated 7 months ago
• tiwarylab / alphafold2rave
  ☆68Updated 11 months ago
• forlilab / Ringtail
  Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina
  ☆48Updated 2 weeks ago
• matteoferla / rdkit_to_params
  Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file
  ☆33Updated last year
• ci-lab-cz / streamd
  Fully automated high-throughput MD pipeline
  ☆60Updated 3 weeks ago
• PKUGaoGroup / DSDP
  Deep Site and Docking Pose (DSDP) is a blind docking strategy accelerated by GPUs, developed by Gao Group. For the site prediction part, …
  ☆59Updated 7 months ago
• huichenggong / Learning-Computation-with-Chenggong
  ☆39Updated 10 months ago
• dptech-corp / Uni-GBSA
  An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…
  ☆110Updated 7 months ago
• Hoecker-Lab / pocketoptimizer
  Binding pocket optimization based on force fields and docking scoring functions
  ☆33Updated 2 months ago
• BrooksResearchGroup-UM / pyCHARMM-Workshop
  pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the Univer…
  ☆69Updated 4 months ago
• tdudgeon / simple-simulate-complex
  Simple protein-ligand complex simulation with OpenMM
  ☆85Updated last year
• protocaller / ProtoCaller
  Full automation of relative protein-ligand binding free energy calculations in GROMACS
  ☆44Updated 4 years 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
• czodrowskilab / VSFlow
  ☆89Updated 3 months ago
• wells-wood-research / drMD
  Molecular Dynamics for Experimentalists
  ☆57Updated this week
• abeebyekeen / CHAPERONg
  CHAPERONg: An automated pipeline for GROMACS MD simulations and trajectory analyses
  ☆46Updated 5 months ago
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆53Updated 2 years ago
• PDBeurope / arpeggio
  Calculation of interatomic interactions in molecular structures
  ☆95Updated 9 months ago
• PDBeurope / ccdutils
  A set of python tools to deal with PDB chemical components definitions for small molecules, taken from the wwPDB Chemical Component Dicti…
  ☆57Updated 3 months ago
• tubiana / protocolGromacs
  Automatic gromacs protocol from preparation to production with ligand parametrization through
  ☆68Updated last month
• THGLab / HiQBind
  Workflow to clean up and fix structural problems in protein-ligand binding datasets
  ☆45Updated 3 weeks ago
• freesasa / freesasa-python
  FreeSASA Python Module
  ☆54Updated last year
• YAMACS-SML / YAMACS
  Yasara plugins for Gromacs users
  ☆27Updated last year
• huhlim / alphafold-multistate
  ☆40Updated last year
• durrantlab / gypsum_dl
  Open-source tool to generate 3D-ready small molecules for virtual screening
  ☆54Updated this week
• MiaoLab20 / gamd-openmm
  Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…
  ☆81Updated last month
• pritampanda15 / PandaMap
  Ligand-Protein Interaction Mapping
  ☆53Updated last month
• brueckna2020 / MDFit
  Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics
  ☆18Updated last year
• huhlim / cg2all
  Convert coarse-grained protein structure to all-atom model
  ☆38Updated 11 months ago
• Gervasiolab / OpenBPMD
  ☆65Updated last year