The perturbational treatment of H-bonded systems reduces the discussion of H-bond properties to that of proton donor and proton acceptor properties. Among the variety of interaction contributions within perturbation theory it is simply the electrostatic interaction which mainly seems to control H-bond strength and stereochemistry of H-bonds. The easy accessible classical and clear electrostatic...

The ester carbonyl stretch frequencies of complexes of the macrotetrolide nonactin with Na(+), K(+), Rb(+), Cs(+), Tl(+), NH(4)(+), NH(3)OH(+), and (NH(2))(2)CNH(2)(+) have been measured. For the larger alkali cations and the polyatomic cations, the ester carbonyl stretch frequency is linearly proportional to the cation-ester carbonyl electrostatic interaction energy. This constitutes direct ev...

We analyze the nonrelativistic quantum scattering problem of a charged particle by an Abelian magnetic monopole in the background of a global monopole. In addition to the magnetic and geometric effects, we consider the influence of the electrostatic self-interaction on the charged particle. Moreover, for the specific case where the electrostatic self-interaction becomes attractive, charged part...

Inhomogeneous charge distributions have important repercussions on electrostatic interactions in systems of charged particles but are often difficult to examine theoretically. We investigate how electrostatic interactions are influenced by patchy charge distributions exhibiting certain point group symmetries. We derive a general form of the electrostatic interaction energy of two permeable, arb...

Substantial clinical and experimental evidence supports the hypothesis that amyloid β-protein (Aβ) forms assemblies with potent neurotoxic properties that cause Alzheimer’s disease (AD). Therapeutic targeting of these assemblies would be facilitated by the elucidation of the structural dynamics of Aβ aggregation at atomic resolution. We apply the ab initio discrete molecular dynamics approach c...

Based on the mutational effects on the steady-state kinetics of the electron transfer reaction and our NMR analysis of the interaction site (Sakamoto, K., Kamiya, M., Imai, M., Shinzawa-Itoh, K., Uchida, T., Kawano, K., Yoshikawa, S., and Ishimori, K. (2011) Proc. Natl. Acad. Sci. U.S.A. 108, 12271-12276), we determined the structure of the electron transfer complex between cytochrome c (Cyt c)...

Protein molecular interaction fields are key determinants of protein functionality. PIPSA (Protein Interaction Property Similarity Analysis) is a procedure to compare and analyze protein molecular interaction fields, such as the electrostatic potential. PIPSA may assist in protein functional assignment, classification of proteins, the comparison of binding properties and the estimation of enzym...

A kinetic theory of resonant interaction between electrostatic waves and the bounce motion of electrostatically trapped electrons is developed. Precise criteria are derived for the stability of electrostatic potential structures which trap electrons in a highly magnetized plasma. The theory explains the energy transfer from electron phase space holes to waves observed in simulations. It may als...