Electrostatic considerations affecting the calculated HOMO-LUMO gap in protein molecules.

A detailed study of energy differences between the highest occupied and lowest unoccupied molecular orbitals (HOMO-LUMO gaps) in protein systems and water clusters is presented. Recent work questioning the applicability of Kohn-Sham density-functional theory to proteins and large water clusters (E. Rudberg, J. Phys.: Condens. Mat. 2012, 24, 072202) has demonstrated vanishing HOMO-LUMO gaps for these systems, which is generally attributed to the treatment of exchange in the functional used. The present work shows that the vanishing gap is, in fact, an electrostatic artefact of the method used to prepare the system. Practical solutions for ensuring the gap is maintained when the system size is increased are demonstrated. This work has important implications for the use of large-scale density-functional theory in biomolecular systems, particularly in the simulation of photoemission, optical absorption and electronic transport, all of which depend critically on differences between energies of molecular orbitals.Comment: 13 pages, 4 figure

A clinical algorithm for wound biofilm identication

Broj publiciranih referenci koje ukazuju na prisutnost biofi lma u kroničnim ranama je u porastu. Sve je veći broj dokaza koji potvrđuju da biofilm značajno sudjeluje u nezacijeljivanju rane i u bakterijskim infekcijama. Iz navedenih razloga postavlja se pitanje nedostatka postupnika o dokazima prisutnosti biofilma u rani. Namjera je ovog rada specifi cirati vidljive dokaze i indirektno dati kliničke smjernice tretmana biofilma u rani, te predložiti određeni postupnik za olakšanje kliničkog prepoznavanja biofi lma da bi se potom promijenilo ciljano liječenje vrijeda.Recognition of the existence of biofilm in chronic wounds is increasing among wound care practitioners, and a growing body of evidence indicates that biofilm contributes significantly to wound recalcitrance. While clinical guidelines regarding the involvement of biofilm in human bacterial infections have been proposed, there remains uncertainty and lack of guidance towards biofilm presence in wounds. The intention of this report is to collate knowledge and evidence of the visual and indirect clinical indicators of wound biofilm, and propose an algorithm designed to facilitate clinical recognition of biofilm and subsequent wound management practices

Dissipative production of a maximally entangled steady state

Entangled states are a key resource in fundamental quantum physics, quantum cryp-tography, and quantum computation [1].To date, controlled unitary interactions applied to a quantum system, so-called "quantum gates", have been the most widely used method to deterministically create entanglement [2]. These processes require high-fidelity state preparation as well as minimizing the decoherence that inevitably arises from coupling between the system and the environment and imperfect control of the system parameters. Here, on the contrary, we combine unitary processes with engineered dissipation to deterministically produce and stabilize an approximate Bell state of two trapped-ion qubits independent of their initial state. While previous works along this line involved the application of sequences of multiple time-dependent gates [3] or generated entanglement of atomic ensembles dissipatively but relied on a measurement record for steady-state entanglement [4], we implement the process in a continuous time-independent fashion, analogous to optical pumping of atomic states. By continuously driving the system towards steady-state, the entanglement is stabilized even in the presence of experimental noise and decoherence. Our demonstration of an entangled steady state of two qubits represents a step towards dissipative state engineering, dissipative quantum computation, and dissipative phase transitions [5-7]. Following this approach, engineered coupling to the environment may be applied to a broad range of experimental systems to achieve desired quantum dynamics or steady states. Indeed, concurrently with this work, an entangled steady state of two superconducting qubits was demonstrated using dissipation [8].Comment: 25 pages, 5 figure

Autobiographical memory in adults with autism spectrum disorder: the role of depressed mood, rumination, working memory and theory of mind.

Autobiographical memory difficulties have been widely reported in adults with autism spectrum disorder (ASD). The aim of the current study was to explore the potential correlates of autobiographical memory performance (including depressed mood, rumination, working memory and theory of mind) in adults with ASD, relative to a group of typical adults matched for age, gender and IQ. Results demonstrated that the adults with ASD reported higher levels of depressed mood and rumination than the typical adults, and also received lower scores on measures of theory of mind and working memory. Correlational analysis suggested that theory of mind and working memory were associated with autobiographical memory performance in the adults with ASD, but no significant relationships were observed between autobiographical memory, depressed mood and rumination in this group. To explore these patterns further, two cases of adults with a dual diagnosis of ASD and depression are discussed. These participants present a profile in line with the idea that depressed mood and rumination do not have the same influence on autobiographical memory in adults with ASD as they do in typical adults