Maximin 42

A two-term model is proposed for hydrocarbon and N-containing pi-radicals which are in close contact with one another. The first term is attractive (due to partially occupied frontier pi-orbitals), and the second, repulsive (due to hard-core repulsion between close-lying atoms). This model is applied to dimers where intermolecular contacts are closer than <0.95 x the sum of the atomic van der Waals radii. The maximin principle is proposed. The maximin principle states that the lowest energy conformation maximizes overlap of the frontier orbitals while simultaneously minimizing intermolecular contacts. A Hückel Hamiltonian, the mu(2)-Hamiltonian, which contains the above attractive and repulsive terms, is applied. The interaction surfaces of two pi-hydrocarbon radical cations were calculated for the three systems known crystallographically to contain cations in close contact: naphthalene, fluoranthene, and pyrene. The global minima of these surfaces correspond to the experimentally determined structures. The mu(2)-Hamiltonian energy surfaces of the naphthalene cation dimer are qualitatively similar to those calculated at the RHF/6-311G(d,p) and MP2/6-311G(d,p) levels. The maximin principle is applied to N-containing pi-radicals. Except in the case of tetracyanoethene, the maximin principle correctly predicts the most common dimer crystal packing. (MgPc)(NO(3)).0.5THF and (MgPc)(ReO(4)).1.5THF (Pc = phthalocyanine) were prepared: both new crystal structures follow the maximin principle. The maximin principle is used to suggest the dimer cation ground state of oligoacenes, cations important as organic hole-based semiconductors.

Maximin H5 is an anionic antimicrobial peptide from amphibians, which carries a C-terminal amide moiety, and was found to be moderately haemolytic (20%). The α-helicity of the peptide was 42% in the presence of lipid mimics of erythrocyte membranes and was found able to penetrate (10.8 mN m(-1)) and lyse these model membranes (64 %). In contrast, the deaminated peptide exhibited lower levels of haemolysis (12%) and α-helicity (16%) along with a reduced ability to penetrate (7.8 m Nm(-1)) and lyse (55%) lipid mimics of erythrocyte membranes. Taken with molecular dynamic simulations and theoretical analysis, these data suggest that native maximin H5 primarily exerts its haemolytic action via the formation of an oblique orientated α-helical structure and tilted membrane insertion. However, the C-terminal deamination of maximin H5 induces a loss of tilted α-helical structure, which abolishes the ability of the peptide's N-terminal and C-terminal regions to H-bond and leads to a loss in haemolytic ability. Taken in combination, these observations strongly suggest that the C-terminal amide moiety carried by maximin H5 is required to stabilise the adoption of membrane interactive tilted structure by the peptide. Consistent with previous reports, these data show that the efficacy of interaction and specificity of maximin H5 for membranes can be attenuated by sequence modification and may assist in the development of variants of the peptide with the potential to serve as anti-infectives.

Distributive justice concerns the moral principles by which we seek to allocate resources fairly among diverse members of a society. Although the concept of fair allocation is one of the fundamental building blocks for societies, there is no clear consensus on how to achieve "socially just" allocations. Here, we examine neurocognitive commonalities of distributive judgments and risky decisions. We explore the hypothesis that people's allocation decisions for others are closely related to economic decisions for oneself at behavioral, cognitive, and neural levels, via a concern about the minimum, worst-off position. In a series of experiments using attention-monitoring and brain-imaging techniques, we investigated this "maximin" concern (maximizing the minimum possible payoff) via responses in two seemingly disparate tasks: third-party distribution of rewards for others, and choosing gambles for self. The experiments revealed three robust results: (i) participants' distributive choices closely matched their risk preferences-"Rawlsians," who maximized the worst-off position in distributions for others, avoided riskier gambles for themselves, whereas "utilitarians," who favored the largest-total distributions, preferred riskier but more profitable gambles; (ii) across such individual choice preferences, however, participants generally showed the greatest spontaneous attention to information about the worst possible outcomes in both tasks; and (iii) this robust concern about the minimum outcomes was correlated with activation of the right temporoparietal junction (RTPJ), the region associated with perspective taking. The results provide convergent evidence that social distribution for others is psychologically linked to risky decision making for self, drawing on common cognitive-neural processes with spontaneous perspective taking of the worst-off position.