… 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 …

… We note that the van der Waals interaction is the only term that cannot be estimated based
on first principles. However, we argue that, for the most part, van der Waals in the folded state …

… This review provides available methods to predict interaction of … to solve the prediction of
protein interaction problem. These … proteins which implies the importance of binding energies? …

… to test energy functions characterizing pair interactions at the … interaction parameters
improved the simulational predictions … and a model with pair interactions (between all residues) …

… Interaction energy information between the two interacting chains were extracted from FoldX
(22). In addition, we included the predicted folding free energy … contacts and energy terms …

… simulations of conformational energies and noncovalent interactions of complex molecular
… 0.15 kcal/mol (V 3 ), which can predict the energy difference (2.93 kcal/mol) as essentially the …

… polarization underlying the electrostatic interactions. Here the … We validate PQEq by comparing
to QM interaction energy as … We find that PQEq predicts interaction energies in excellent …