… the ligand—macromolecule interaction energy that show good predictive … interaction energies
of parts of the ligands and key regions of the macromolecule. Application to the interaction …

… Predicting molecular properties, such as atomization energy, is one of the fundamental
issues in … methods based on DFT have been developed to model the quantum interactions of …

… Another important point, that always has to be kept in mind, is the fact that we predict the
interaction of a single domain in complex with Ras, but other parts of the full protein might be …

… for the mechanisms of conformational changes and interactions of hERRγ when binding
to … (MD) simulations with energy prediction (MM-PBSA and solvated interaction energy (SIE)). …

… interactions and processes such as hydrophobic, hydrogen-bonding, and electrostatic
interactions … All these interactions have been accurately predicted with TIES within the limits of the …

… used to predict which proteins in a cellular system may interact.… predicted complexes and
to estimate binding affinities based … prediction of the binding free energy for a template-based …

… The basis set requirement stems from the need to accurately describe the properties of
the … to the interaction energy together with the need to minimize the error due to basis set …

… It is worth noting that the interaction energy with aliphatic thioethers (E min = −1.1 kcal/mol)
is approximately the same as the interaction energy with a carboxylate (E min = −1.2 kcal/mol…

… basis for understanding intermolecular interactions, but also an efficient computational
framework for accurate predictions of interaction energies. … -function-based method that includes …

… energy of protein–protein interactions, can guide experiments aimed at the design of protein
interaction … Our energy function also does reasonably well in predicting changes in protein …