Alternatives and similar repositories for OxCompBio:

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

• mobiochem / MoBioTools
  A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…
  ☆29Updated last year
• MobleyLab / Training
  Lab policies, training, style guides, etc.
  ☆35Updated last year
• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆40Updated last year
• MDAnalysis / MDAKits
  The MDAnalysis Toolkits Registry
  ☆17Updated last week
• KULL-Centre / CALVADOS
  ☆52Updated this week
• openmm / openmm_workshops
  ☆33Updated 7 months ago
• RagnarB83 / chemshell-QMMM-protein-setup
  MM and QM/MM setup for a metalloprotein using GROMACS, Chemshell and ORCA (Using the CHARMM forcefield (both in GROMACS and with Chemshe…
  ☆22Updated 10 months ago
• wlsong / PyLipID
  A python toolkit for analysing membrane protein-lipid interactions.
  ☆63Updated last year
• openkinome / kinoml
  Structure-informed machine learning for kinase modeling
  ☆53Updated this week
• maxscheurer / pycontact
  Analysis of non-covalent interactions in MD trajectories
  ☆55Updated 3 months ago
• dkoes / md-scripts
  A collections of scripts for working molecular dynamics simulations
  ☆43Updated 10 months ago
• cdsgroup / resp
  A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4
  ☆31Updated 5 years ago
• lilyminium / psiresp
  RESP with inter- and intra-molecular constraints in Psi4.
  ☆30Updated last year
• insilichem / ommprotocol
  A command line application to launch molecular dynamics simulations with OpenMM
  ☆40Updated 3 years ago
• ppqm / ppqm
  Enable cheminformatics and quantum chemistry
  ☆72Updated last year
• JoaoRodrigues / openmm_scripts
  Collection of Python scripts to setup and run simulations with OpenMM
  ☆16Updated 4 years ago
• mms-fcul / PypKa
  A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism
  ☆58Updated last year
• OpenFreeEnergy / ExampleNotebooks
  Notebooks demonstrating how to do simple tasks related to free energy calculations.
  ☆42Updated this week
• pdynamo / pDynamo3
  The pDynamo molecular modeling and simulation program
  ☆36Updated last month
• GilsonLabUCSD / pAPRika
  Advanced toolkit for binding free energy calculations
  ☆32Updated 3 months ago
• MDAnalysis / WorkshopMDMLEdinburgh2022
  ☆64Updated last year
• Psivant / femto
  A comprehensive toolkit for predicting free energies
  ☆52Updated 3 months ago
• KurtzmanLab / SSTMap
  Solvation Structure and Thermodynamic Mapping
  ☆39Updated last year
• PDBeurope / arpeggio
  Calculation of interatomic interactions in molecular structures
  ☆91Updated 7 months ago
• samplchallenges / SAMPL8
  Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges
  ☆23Updated last month
• alchemistry / alchemical-best-practices
  Best practice document for alchemical free energy calculations going to livecoms journal
  ☆70Updated last month
• graeter-group / grappa
  A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM
  ☆39Updated last week
• gph82 / mdciao
  mdciao: Accessible Analysis and Visualization of Molecular Dynamics Simulation Data
  ☆32Updated 2 weeks ago
• volkamerlab / kissim
  Subpocket-based fingerprint for kinase pocket comparison
  ☆32Updated last year
• ChenGiuseppe / PyMM
  A Python program for QM/MM Simulations based on the Perturbed Matrix Method
  ☆25Updated last year