We show that density functional theory within the RPA (random phase approximation for the exchange-correlation energy) provides a correct description of bond dissociation in H(2) in a spin-restricted Kohn-Sham formalism, i.e., without artificial symmetry breaking. We present accurate adiabatic connection curves both at equilibrium and beyond the Coulson-Fisher point. The strong curvature at lar...

Excess recA protein, a protein essential to general genetic recombination in Escherichia coli, promotes a sequence of formation and dissociation of D-loops from negative superhelical closed circular double-stranded DNA (form I DNA) and homologous single-stranded fragments in the presence of excess ATP, resulting in inactivation of the form I DNA without apparent damage to the DNA. The dissociat...

The present work investigates equilibrium conditions and dissociation enthalpy of hydrates formed from CO2-TBAB(tetra-n-butylammonium bromide)-water mixtures. Differential Thermal Analysis (DTA) was used for Hydrate-Liquid-Vapour (H-L-V) equilibrium condition determination in a TBAB concentration range from 4.43 to 9.01 wt% and in a CO2 pressure range from 0.3 to 2.5 MPa. The results showed tha...

Melting double-stranded DNA (dsDNA) is a fundamental part of several biological processes. dsDNA in vivo subject to small tensile forces induced by thermal fluctuations and active Although these general accelerate bond dissociation, recent experimental theoretical studies suggest nontrivial, stabilizing effect force on the duplex (roll-over effect). To investigate ∼pN axial stability, we develo...

Myosin V is a cellular motor protein, which transports cargos along actin filaments. It moves processively by 36-nm steps that require at least one of the two heads to be tightly bound to actin throughout the catalytic cycle. To elucidate the kinetic mechanism of processivity, we measured the rate of product release from the double-headed myosin V-HMM using a new ATP analogue, 3'-(7-diethylamin...

In this paper, we use a combination of photoelectron spectroscopy, mass spectrometry, and density functional theory calculations to get a detailed understanding of valence single and double ionization and the subsequent dissociation processes. This is exemplified on benchmark systems, trimetallo-dodecacarbonyls M3(CO)12 with M = Ru, Os, where the energy remaining in the molecule after photoioni...

The radicals generated by the homolytic cleavage of an X-H bond from the guanine.cytosine (G.C) base pair were studied by using carefully calibrated theoretical methods. The gradient-corrected density functional B3LYP was applied in conjunction with double-zeta plus polarization and diffuse function basis sets. Optimized geometries, energies, and vibrational frequencies were obtained for all of...

Optic ataxia and visual agnosia have been proposed to constitute a double dissociation which provides the main argument for the assimilation of the anatomical distinction between a dorsal and a ventral visual stream to the functional distinction between perception and action. In the present review, we argue that insufficient evidence has been collected to argue for this double dissociation. Sev...

Abstract We describe two patients who manifested opposite patterns of performance on test batteries that evaluated production, comprehension, and semantic analysis of action verbs on the one hand (e.g. smile, wave, run ) and locative prepositions on the other (e.g. in, on, over ). JP failed all of the verb tests but passed all of the preposition tests, suggesting impaired knowledge of the meani...

Data from brain-damaged and neurologically intact populations indicate hemispheric asymmetries in the temporo-parietal cortex for discriminating an object's global form (e.g. the overall shape of a bicycle) versus its local parts (e.g. the spokes in a bicycle tire). However, it is not yet clear whether such asymmetries reflect processes that (i) bias attention toward upcoming global versus loca...