Decomposing Hofmeister effects on amino acid residues with symmetry adapted perturbation theory

Charge Transfer from Regularized Symmetry-Adapted Perturbation Theory.

The charge-transfer (CT) together with the polarization energy appears at second and higher orders in symmetry-adapted perturbation theory (SAPT). At present there is no theoretically compelling way of isolating the charge-transfer energy that is simultaneously basis-set independent and applicable for arbitrary intermolecular separation. We argue that the charge-transfer can be interpreted as a...

Perturbation of Arabidopsis amino acid metabolism causes incompatibility with the adapted biotrophic pathogen Hyaloperonospora arabidopsidis.

Reliance of biotrophic pathogens on living plant tissues to propagate implies strong interdependence between host metabolism and nutrient uptake by the pathogen. However, factors determining host suitability and establishment of infection are largely unknown. We describe a loss-of-inhibition allele of ASPARTATE KINASE2 and a loss-of-function allele of DIHYDRODIPICOLINATE SYNTHASE2 identified in...

SAPT A Program for Many Body Symmetry Adapted Perturbation Theory Calculations of Intermolecular Interaction Energies

Breakdown of the single-exchange approximation in third-order symmetry-adapted perturbation theory.

We report third-order symmetry-adapted perturbation theory (SAPT) calculations for several dimers whose intermolecular interactions are dominated by induction. We demonstrate that the single-exchange approximation (SEA) employed to derive the third-order exchange-induction correction (E(exch-ind)((30))) fails to quench the attractive nature of the third-order induction (E(ind)((30))), leading t...

Aurophilic Interactions from Wave Function, Symmetry-Adapted Perturbation Theory, and Rangehybrid Approaches.

The aurophilic interaction is examined in three model systems Au2((3)Σg(+)), (AuH)2, and (HAuPH3)2 which contain interactions of pairs of the Au centers in the oxidation state (I). Several methods are employed ranging from wave function theory-based (WFT) approaches to symmetry-adapted perturbation theory (SAPT) and range-separated hybrid (RSH) density functional theory (DFT) methods. The most ...