Unraveling the stability of polypeptide helices: Critical role of van der Waals interactions

in Physical Review Letters (2011), 106(11),

Folding and unfolding processes are important for the functional capability of polypeptides and proteins. In contrast with a physiological environment (solvated or condensed phases), an in vacuo study ... [more ▼]

Folding and unfolding processes are important for the functional capability of polypeptides and proteins. In contrast with a physiological environment (solvated or condensed phases), an in vacuo study provides well-defined "clean room" conditions to analyze the intramolecular interactions that largely control the structure, stability, and folding or unfolding dynamics. Here we show that a proper consideration of van der Waals (vdW) dispersion forces in density-functional theory (DFT) is essential, and a recently developed DFT+vdW approach enables long time-scale ab initio molecular dynamics simulations at an accuracy close to "gold standard" quantum-chemical calculations. The results show that the inclusion of vdW interactions qualitatively changes the conformational landscape of alanine polypeptides, and greatly enhances the thermal stability of helical structures, in agreement with gas-phase experiments. © 2011 American Physical Society. [less ▲]

Investigation on Localized States in GaN Nanowires

in ACS Nano (2008), 2

GaN nanowires with diameters ranging between 50 and 500 nm were investigated by electrical and photoinduced current techniques to determine the influence of their size on the opto-electronic behavior of ... [more ▼]

GaN nanowires with diameters ranging between 50 and 500 nm were investigated by electrical and photoinduced current techniques to determine the influence of their size on the opto-electronic behavior of nanodevices. The conductivity, photoconductivity, and persistent photoconductivity behavior of GaN nanowires are observed to strongly depend on the wire diameter. In particular, by spectral photoconductivity measurements, three main sub-band-gap optoelectronic transitions were detected, ascribed to the localized states giving rise to the characteristic blue, green, and yellow bands of GaN. Photoconductivity with below-band-gap excitation varies orders of magnitude with the wire diameter, similarly to that observed for near-band-edge excitation. Moreover, yellow-band-related signal shows a superlinear behavior with respect to the band-edge signal, offering new information for the modeling of the carrier recombination mechanism along the nanowires. The photoconductivity results agree well with a model which takes into account a uniform distribution of the localized states inside the wire and their direct recombination with the electrons in the conduction band. [less ▲]