Jensen Group's Projects
Molecule generation and optimization
MolCalc version 1.3 (php)
Generates molecular coordinates from chemical name using Babel and Cactus
Molecular Statistics
Collection of optimized protein structures
Bayesian Protein NMR Assignment
A Protein Chemical Shift Predictor
ProCS amide proton chemical shift predictor module for Phaistos
DFT-based chemical shift predictor
Simple Protein HXMS prediction frame work with BioPython.
PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.
PROPKA predicts the pKa values of ionizable groups in proteins based in the 3D structure.
PROPKA predicts the pKa values of ionizable groups in proteins based in the 3D structure.
Quick and dirty protonation
RegioML predicts the regioselectivity of electrophilic aromatic substitution reactions using machine learning.
See http://dx.doi.org/10.1039/C7SC04156J for more details
Web user-interface for RegioSQM
RegioSQM20 predicts the regioselectivity of electrophilic aromatic substitution reactions in heteroaromatic systems.
Locate TS based on RMSD-PP method
bash script to get coordinates from SMILES and Cactus.
A place to submit conda recipes before they become fully fledged conda-forge feedstocks
Determination of statistical significance using composite errors
String-based genetic algorithm