Density functional theory 4 Dynamics 4 Gaussian basis functions 4 Quantum theory 4 Bacterial Proteins 2 Bins 2 Calculations 2 Chemical environment 2 Complex environments 2 Computer graphics 2 Current voltage characteristics 2 Current voltage curve 2 Electron transport properties 2 Electrons 2 Equations of motion 2 Exchange correlation energy 2 Formamides 2 Graphics Processing Unit 2 Hamiltonians 2 Heme 2 Hemeproteins 2 Initial perturbation 2 Iron 2 Kohn Sham equations 2 Molecular Dynamics Simulation 2 Molecular conductance 2 Molecular environment 2 Molecules 2 Program processors 2 Quantum Theory 2