Alternatives and similar repositories for openmm-cookbook

Users that are interested in openmm-cookbook are comparing it to the libraries listed below

• OpenFreeEnergy / ExampleNotebooks
  Notebooks demonstrating how to do simple tasks related to free energy calculations.
  ☆55Updated this week
• MatthijsHak / MetalDock
  Dock organometallic compounds to proteins/DNA/biomolecules
  ☆18Updated 6 months ago
• OpenBioSim / sire
  Sire Molecular Simulations Framework
  ☆62Updated last week
• asapdiscovery / asapdiscovery
  Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium
  ☆45Updated 2 months ago
• Degiacomi-Lab / molearn
  protein conformational spaces meet machine learning
  ☆49Updated this week
• tiwarylab / alphafold2rave
  ☆69Updated last year
• pstansfeld / MemProtMD
  ☆45Updated 3 weeks ago
• openmm / openmm-setup
  An application for configuring and running simulations with OpenMM
  ☆75Updated last month
• tiwarylab / af2rave
  Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2
  ☆58Updated 2 weeks ago
• molecularmodelinglab / plantain
  Fast and accurate molecular docking with an AI pose scoring function
  ☆42Updated last year
• pablo-arantes / Cloud-Bind
  Cloud-based Drug Binding Structure Prediction
  ☆44Updated 3 weeks ago
• Lemkul-Lab / gmx_tutorials_jpcb
  Input files for GROMACS tutorials written for the Journal of Physical Chemistry B
  ☆23Updated last year
• Psivant / femto
  A comprehensive toolkit for predicting free energies
  ☆58Updated 11 months ago
• ChenGiuseppe / PyMM
  A Python program for QM/MM Simulations based on the Perturbed Matrix Method
  ☆26Updated 2 years ago
• DrugBud-Suite / DockM8
  All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.
  ☆50Updated last month
• KULL-Centre / CALVADOS
  ☆78Updated last month
• bioexcel / biobb
  Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…
  ☆62Updated 2 weeks ago
• kamerlinlab / KIF
  KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.
  ☆32Updated last month
• Honza-R / PL-REX
  Data set of protein-ligand complexes with reliable experimental structures and affinities
  ☆44Updated 2 months ago
• samuelmurail / gromacs_py
  Gromacs_py is a python library allowing a simplified use of the gromacs MD simulation software. Gromacs_py can build topologie based on a…
  ☆49Updated 3 years ago
• BrooksResearchGroup-UM / pyCHARMM-Workshop
  pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the Univer…
  ☆72Updated 2 months ago
• torchmd / torchmd-protein-thermodynamics
  Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics
  ☆90Updated 10 months ago
• gnina / SolTranNet
  Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility
  ☆39Updated 4 years ago
• protocaller / ProtoCaller
  Full automation of relative protein-ligand binding free energy calculations in GROMACS
  ☆46Updated 4 years ago
• openmm / openmm_workshops
  ☆39Updated last year
• wlsong / PyLipID
  A python toolkit for analysing membrane protein-lipid interactions.
  ☆67Updated last month
• PDBeurope / ccdutils
  A set of python tools to deal with PDB chemical components definitions for small molecules, taken from the wwPDB Chemical Component Dicti…
  ☆72Updated last month
• Graylab / DFMDock
  DFMDock (Denoising Force Matching Dock), a diffusion model that unifies sampling and ranking within a single framework.
  ☆51Updated 4 months ago
• tekpinar / correlationplus
  A Python package to calculate, visualize and analyze correlation maps of proteins.
  ☆41Updated 3 months ago
• log-md / logmd
  ☆67Updated 7 months ago