Two key challenges in the computational modeling of allostery are the prediction of the structure of one allosteric state starting from the structure of the other, and elucidating the mechanisms underlying the conformational coupling of the effector and active sites. Here we approach these two challenges using the Rosetta high-resolution

structure prediction methodology. We find that the method can recapitulate the relaxation of effector-bound forms of single domain allosteric proteins into the corresponding ligand-free states, particularly when sampling is focused buy GNS-1480 on regions known to change conformation most significantly. Analysis of the coupling between contacting pairs of residues in large ensembles of conformations spread throughout the landscape between and around the two allosteric states suggests that the transitions are built up from blocks of tightly coupled interacting sets of residues that are more loosely coupled to one another.”
“We present a model for the effect of thermal annealing on a single-layer InAs/GaAs quantum dot (QD) heterostructure and study the corresponding variation in full photoluminescence (PL) spectrum. In/Ga interdiffusion due to annealing is modeled by Fickian diffusion and the Schrodinger equation is solved separately for electrons and holes to obtain ground state PL peaks of the heterostructure at different annealing

temperatures. We theoretically examine the decrease PF-04929113 in strain effects and carrier confinement potentials with annealing. PL spectra of the entire ensemble of QDs, annealed at different temperatures, are calculated from a lognormal distribution of QD heights derived from experimental atomic force microscopy (AFM) data. Results from our calculations, which illustrate the blueshift in emission wavelength and linewidth variation in PL with annealing, are in excellent agreement with experimental PL observations Cl-amidine research buy on the same samples. This highlights

the potential of the model to assist in precisely engineering the optical properties of QD materials for specific device applications. Moreover, the simplicity of the model and its multiple useful features including computation of material interdiffusion, band profiles and full PL spectra make it a valuable tool to study annealing effects on QD heterostructures. (C) 2010 American Institute of Physics. [doi: 10.1063/1.3431388]“
“Women with breast cancer may have significant problems adjusting to the disease and therapy, due to the significant changes in body image and sexuality associated. The aim of this study was to I) assess sexual functioning 3 months after surgical procedures for breast cancer, and 2) prospectively investigate the usefulness of a Sense of Coherence (SOC) and beauty treatment as predictors of sexual functioning.