insilichem / biometall

Related projects: ⓘ

• kamerlinlab / KIF
  KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.
  ☆23Updated 3 months ago
• insilichem / tangram
  A collection of molecular modelling tools for UCSF Chimera
  ☆17Updated 5 years ago
• ci-lab-cz / easydock
  ☆35Updated last month
• i2bc / SURFMAP
  ☆20Updated 2 months ago
• vanderkamp / enlighten2
  Protocols and tools to run (automated) atomistic simulations of enzyme-ligand systems
  ☆17Updated 2 years ago
• xchem / fragalysis
  A repo for analysis of ensembles of protein-ligand complexes
  ☆28Updated 10 months ago
• insilichem / gaudi
  GaudiMM: A modular optimization platform for molecular design
  ☆32Updated 4 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…
  ☆34Updated 2 weeks ago
• PatWalters / fragment_expansion
  Software tools for fragment-based drug discovery (FBDD)
  ☆27Updated 4 years ago
• ParImmune / SINAPs
  ☆18Updated 2 years ago
• kamerlinlab / KIN
  Repo for the publication titled: "Key Interaction Networks: Identifying Evolutionarily Conserved Non-Covalent Interaction Networks Across…
  ☆11Updated 10 months ago
• mmtsb / toolset
  MMTSB Tool Set
  ☆29Updated last month
• Jnelen / DiffDockHPC
  DiffDock implementation that adds support for HPC execution using Slurm and Singularity
  ☆23Updated this week
• mirabdi / PDAnalysis
  ☆24Updated 9 months ago
• harry-maan / gmx_qk
  ☆19Updated last year
• liedllab / surface_analyses
  Scores for Hydrophobicity and Charges based on SASAs
  ☆20Updated this week
• ELELAB / pyinteraph2
  development repository for PyInteraph2
  ☆21Updated last year
• JoaoRodrigues / interfacea
  An open-source library for the analysis of protein interactions.
  ☆29Updated 2 years ago
• protocaller / ProtoCaller
  Full automation of relative protein-ligand binding free energy calculations in GROMACS
  ☆42Updated 3 years ago
• williamdlees / AmberUtils
  Utilities to assist with Amber Molecular Dynamics structure preparation and MMPBSA.py energy methods
  ☆19Updated 4 years ago
• bioexcel / biobb
  Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…
  ☆50Updated 2 months ago
• rareylab / InteractionDrawer
  InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.
  ☆12Updated 11 months ago
• RUBi-ZA / MD-TASK
  Tool suite for analysing molecular dynamics trajectories using network analysis and PRS
  ☆38Updated 4 months ago
• matteoferla / pyrosetta-help
  Some scripts that I keep using over and over.
  ☆17Updated 6 months ago
• cbouy / ProLIF
  Protein-Ligand Interaction Fingerprints
  ☆19Updated 3 years ago
• ChenGiuseppe / PyMM
  A Python program for QM/MM Simulations based on the Perturbed Matrix Method
  ☆23Updated 11 months ago
• jgreener64 / allopred
  Predict allosteric pockets on proteins
  ☆15Updated 2 years ago
• ChemBioHTP / EnzyHTP
  EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling
  ☆10Updated last week
• wolberlab / OpenMMDL
  Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes
  ☆61Updated this week
• Merck / PepSeA
  ☆19Updated 2 years ago
• rdkit / UGM_2021
  Materials from the (virtual) 2021 RDKit UGM
  ☆39Updated 2 years ago