@jensengroup

Jensen Group

Jan H. Jensen Research Group of the Department of Chemistry, University of Copenhagen

  • Molecular Statistics

    TeX 3 Updated Jun 14, 2017
  • Determination of statistical significance using composite errors

    Python 1 2 Updated Jun 5, 2017
  • Python/RDKit script that finds unique heteroaromatic rings in a list of SMILES strings

    Python Updated May 22, 2017
  • Computes apparent pKa values from QM dat

    Python 4 Updated May 13, 2017
  • PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.

    Python 25 17 Updated Apr 13, 2017
  • MolCalc is a web interface that allows anyone to build molecules and calculate molecular properties online

    JavaScript 28 3 Updated Jan 15, 2017
  • Generates molecular coordinates from chemical name using Babel and Cactus

    Shell 5 4 Updated Aug 31, 2016
  • Guide for new users on the local cluster

    TeX 4 Updated Aug 26, 2016
  • Python 2 Updated Jun 28, 2016
  • bash script to get coordinates from SMILES and Cactus.

    Shell 2 1 Updated May 18, 2016
  • DFT-based chemical shift predictor

    C++ 1 Updated Apr 7, 2016
  • Database of reaction barriers in proteins with structures

    1 Updated Feb 12, 2016
  • Third-Generation Hydrogen-Bonding Corrections for Semiempirical QM Methods and Force Fields

    Fortran 1 1 Updated Dec 30, 2014
  • fragbuilder is a tool to create, setup and analyze QM calculations on peptides.

    Python 7 5 Updated Oct 31, 2014
  • Simple Protein HXMS prediction frame work with BioPython.

    Python 1 Updated Aug 12, 2014
  • Collection of optimized protein structures

    2 Updated Apr 5, 2014
  • MolCalc is a web interface that allows anyone to build molecules and calculate molecular properties.

    JavaScript 3 Updated Nov 22, 2013
  • Updated Oct 24, 2013
  • PROPKA predicts the pKa values of ionizable groups in proteins based in the 3D structure.

    Fortran Updated Oct 18, 2013
  • Simple example of using the EFMO method in GAMESS

    Updated Jul 6, 2013
  • ligand binding optimization

    Updated Jul 3, 2013
  • ProCS amide proton chemical shift predictor module for Phaistos

    C++ 1 Updated May 9, 2013
  • PHAISTOS module containing an implementation of the CamShift chemical shift predictor

    C++ 1 1 Updated May 9, 2013
  • Bayesian Protein NMR Assignment

    Python Updated Dec 21, 2012
  • C 21 Updated Dec 6, 2012
  • PROPKA predicts the pKa values of ionizable groups in proteins based in the 3D structure.

    Python 2 1 Updated Nov 23, 2012
  • A Protein Chemical Shift Predictor

    Python 1 1 Updated Sep 6, 2012