… with high destabilisation energies are predicted to affect protein activation or inhibition by
affecting autoinhibitory domain‐domain or domain‐protein segment interactions, or through a …

… the change in electrostatic free energy ΔG elec , that results … state it is assumed not to interact
with other side-chains) into … the basis of their potential for hydrogen bonding interactions. …

… In addition, the long range of the Coulomb interaction producesunrealistic features in the
HF energy eigenvalues, … energy predicted by many-body theory, i.e., the density-gradient …

… It is currently the only approach which can be applied to dimers containing about 100 atoms
and predict interaction energies to within a few percent of their exact values for virtually all …

… shows the energy we predict for the kekulene stacking interaction as … The model predicts the
geometry of such stacking interactions with … interaction which dominates the geometry of the …

… the correct ranking in intermolecular interaction energy (6.5 [thin space (1/6-em)] ± [thin
space (1/6-em)] 6.5 kJ mol −1 ). Subsequently we compare the interaction energy profiles of the …

… local-scaling self-interaction correction 45 (LSIC) method for the prediction of dipoles and …
factor based on the local character of the charge density to scale down the energy densities of …

… cluster theory and configuration interaction (CI) techniques … predicting the heat of formation
reliably, we can use the calculated heats of formation to predict chemical reaction energies …

… The best estimates that we can get of the omitted correlation energies are from the
configuration interaction study of Sasaki and Yoshimine. These authors evaluated total correlation …

… basis of mechanical trapping of molecular interactions. With this platform we characterized
DNA binding energy … information on higher-order interactions, the predicted affinities reflect an …