Accurate prediction Complexation 4 Proteins 4 Accuracy and precision 2 Basis sets 2 Binding energy 2 Binding free energy 2 Binding sites 2 Biological process 2 Computational precision 2 Correlation coefficient 2 Couplings 2 DFT/B3LYP 2 Data sets 2 Diffusion-controlled regime 2 Electrochemical reactions 2 Electrochemical treatment 2 Electrochemical treatments 2 Electrodenaturation 2 Equilibrium configuration 2 Equilibrium geometries 2 Ethanol 2 Fermi contact term 2 Free energy 2 Front tracking 2 Grinding machines 2 Healthy tissues 2 Hydrophobic and Hydrophilic Interactions 2 In vitro models 2 In-silico 2