@jensengroup jensengroup Jensen Group

  • camshift-phaistos

    PHAISTOS module containing an implementation of the CamShift chemical shift predictor

    Updated

  • efmo_example_01

    Simple example of using the EFMO method in GAMESS

    Updated

  • efmo_example_02

    ligand binding optimization

    Updated

  • Python 6 4

    fragbuilder

    fragbuilder is a tool to create, setup and analyze QM calculations on peptides.

    Updated

  • FORTRAN 1 1

    hydrogen-bond-correction-f3

    Third-Generation Hydrogen-Bonding Corrections for Semiempirical QM Methods and Force Fields

    Updated

  • MMBcolorfigures

    Updated

  • JavaScript 11 2

    molcalc

    MolCalc is a web interface that allows anyone to build molecules and calculate molecular properties online

    Updated

  • JavaScript 0 2

    molcalc-1.2

    forked from jensengroup/molcalc

    MolCalc is a web interface that allows anyone to build molecules and calculate molecular properties.

    Updated

  • molstat

    Molecular Statistics

    Updated

  • optimized-protein-structures

    Collection of optimized protein structures

    Updated

  • Python 0 0

    proassign

    Bayesian Protein NMR Assignment

    Updated

  • Python 1 1

    procs

    A Protein Chemical Shift Predictor

    Updated

  • procs-phaistos

    ProCS amide proton chemical shift predictor module for Phaistos

    Updated

  • Python 1 0

    prohxms

    Simple Protein HXMS prediction frame work with BioPython.

    Updated

  • FORTRAN 0 0

    propka-2.0

    PROPKA predicts the pKa values of ionizable groups in proteins based in the 3D structure.

    Updated

  • Python 1 1

    propka-3.0

    PROPKA predicts the pKa values of ionizable groups in proteins based in the 3D structure.

    Updated

  • Python 8 5

    propka-3.1

    PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.

    Updated

  • reaction-barriers-structures

    Database of reaction barriers in proteins with structures

    Updated