Alternatives and similar repositories for simple-simulate-complex

Users that are interested in simple-simulate-complex are comparing it to the libraries listed below

• MiaoLab20 / gamd-openmm
  Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…
  ☆91Updated 6 months ago
• ci-lab-cz / streamd
  Fully automated high-throughput MD pipeline
  ☆88Updated last week
• wolberlab / OpenMMDL
  Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes
  ☆159Updated last week
• 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…
  ☆128Updated 3 weeks ago
• THGLab / HiQBind
  Workflow to clean up and fix structural problems in protein-ligand binding datasets
  ☆68Updated 2 months ago
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆82Updated 2 years ago
• schrodinger / public_binding_free_energy_benchmark
  The public versio
  ☆81Updated 2 years ago
• qusers / qligfep
  ☆67Updated this week
• durrantlab / gypsum_dl
  Open-source tool to generate 3D-ready small molecules for virtual screening
  ☆79Updated 2 months ago
• czodrowskilab / VSFlow
  ☆101Updated 11 months ago
• ChemBioHTP / EnzyHTP
  EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling
  ☆31Updated this week
• tiwarylab / alphafold2rave
  ☆70Updated last year
• BrooksResearchGroup-UM / pyCHARMM-Workshop
  pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the Univer…
  ☆72Updated this week
• wlsong / PyLipID
  A python toolkit for analysing membrane protein-lipid interactions.
  ☆69Updated 3 months ago
• volkamerlab / KinFragLib
  Kinase-focused fragment library
  ☆67Updated last week
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆85Updated last year
• forlilab / Ringtail
  Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina
  ☆58Updated 2 weeks ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆77Updated 2 years ago
• Gervasiolab / OpenBPMD
  ☆69Updated 2 years ago
• SeonghwanSeo / PharmacoNet
  Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)
  ☆85Updated 6 months ago
• cosconatilab / PyRMD
  AI-powered Virtual Screening
  ☆85Updated 2 years ago
• mayrf / pkasolver
  toolkit for prediction pKa values of small molecules via graph convolutional networks
  ☆69Updated 3 years ago
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆92Updated 2 years ago
• callumjd / AMBER-Membrane_protein_tutorial
  Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen
  ☆72Updated 2 years ago
• aethertier / secstructartist
  A python module to plot secondary structure schemes
  ☆25Updated 2 years ago
• RUBi-ZA / MD-TASK
  Tool suite for analysing molecular dynamics trajectories using network analysis and PRS
  ☆53Updated 8 months ago
• freeenergylab / FEP-SPell-ABFE
  FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery
  ☆80Updated last year
• CBDD / rDock
  rDock is a fast and versatile Open Source docking program that can be used to dock small molecules against proteins and nucleic acids. It…
  ☆66Updated 11 months ago
• matteoferla / rdkit_to_params
  Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file
  ☆36Updated last month
• MolecularAI / DockStream
  DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
  ☆129Updated 2 years ago