Alternatives and similar repositories for BioSimSpace

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

• wlsong / PyLipID
  A python toolkit for analysing membrane protein-lipid interactions.
  ☆64Updated 2 years ago
• mms-fcul / PypKa
  A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism
  ☆60Updated last year
• maccallumlab / meld
  Modeling with limited data
  ☆59Updated last month
• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆128Updated last week
• dseeliger / pmx
  Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
  ☆64Updated 4 years ago
• rdkit / UGM_2020
  Materials from the (virtual) 2020 RDKit UGM
  ☆52Updated 4 years ago
• bioexcel / biobb
  Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…
  ☆60Updated 2 weeks ago
• MiaoLab20 / gamd-openmm
  Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…
  ☆83Updated last month
• AstexUK / ESP_DNN
  A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces
  ☆90Updated 2 years ago
• volkamerlab / KinFragLib
  Kinase-focused fragment library
  ☆65Updated last month
• wolberlab / pyrod
  PyRod - Tracing water molecules in molecular dynamics simulations
  ☆47Updated 4 years ago
• PDBeurope / arpeggio
  Calculation of interatomic interactions in molecular structures
  ☆105Updated 11 months ago
• AstraZeneca / jazzy
  Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.
  ☆84Updated last week
• 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…
  ☆58Updated 6 months ago
• tdudgeon / simple-simulate-complex
  Simple protein-ligand complex simulation with OpenMM
  ☆87Updated last year
• maxscheurer / pycontact
  Analysis of non-covalent interactions in MD trajectories
  ☆61Updated 7 months ago
• gph82 / mdciao
  mdciao: Accessible Analysis and Visualization of Molecular Dynamics Simulation Data
  ☆35Updated last month
• matteoferla / Python_SmallWorld_API
  An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)
  ☆42Updated last year
• rdkit / shape-it
  Updated version of Silicos-it's shape-based alignment tool
  ☆43Updated last year
• ADicksonLab / wepy
  Weighted Ensemble simulation framework in Python
  ☆56Updated this week
• czodrowskilab / Machine-learning-meets-pKa
  ☆76Updated 2 years ago
• intbio / gromacs_ff
  Trusted force field files for gromacs
  ☆57Updated 9 months ago
• protocaller / ProtoCaller
  Full automation of relative protein-ligand binding free energy calculations in GROMACS
  ☆45Updated 4 years ago
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆89Updated 2 years ago
• EliLillyCo / LillyMol
  LillyMol Public Code
  ☆111Updated last year
• openmm / openmm-setup
  An application for configuring and running simulations with OpenMM
  ☆72Updated last month
• MobleyLab / blues
  Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling
  ☆33Updated 2 months ago
• duerrsimon / substrate-scope-plot
  ☆55Updated 3 months ago
• jr-marchand / caviar
  // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition
  ☆44Updated 2 years ago
• kassonlab / gmxapi
  (outdated) fork of https://gitlab.com/gromacs/gromacs
  ☆53Updated 2 years ago