Chemical carcinogenicity has been the target of numerous attempts to create predictive models alternative to the animal ones, ranging from short-term biological assays (e.g. mutagenicity tests) to theoretical models. Among the theoretical models, the application of the science of structure-activity relationships (SAR) has earned special prominence. The qualitative approach to SAR has lead to th...

We combine the finite-difference time-domain method with pulse response techniques in order to calculate the light scattering properties of biological cells over a range of wavelengths simultaneously. The method we describe can be used to compute the scattering patterns of cells containing multiple heterogeneous organelles, providing greater geometric flexibility than Mie theory solutions. Usin...

Much of the short-range forces and structures of softly supported DMPC bilayers has been described previously. However, one interesting feature of the measured force-distance profile that remained unexplained is the presence of a long-range exponentially decaying repulsive force that is not observed between rigidly supported bilayers on solid mica substrate surfaces. This observation is discuss...

Two theoretical models have been proposed to describe long-term dynamics of diversification: the equilibrium model considers the Earth as a closed system with a fixed maximum biological carrying capacity, whereas the expansion model hypothesizes a continuously increasing diversification of life. Based on the analysis of the fossil record of all organisms, Benton suggested contrasting models of ...

Dynamic heterogeneity in glass formers has been related to their static structure using the concept of dynamic propensity. We reexamine this relationship by analyzing dynamical fluctuations in two atomistic glass formers and two theoretical models. We introduce quantitative statistical indicators which show that the dynamics of individual particles cannot be predicted on the basis of the propen...

Optical and magneto-optical properties of amorphous Gd22Fe78 (GdFe) thin films prepared by direct current (DC) sputtering on thermally oxidized substrates were characterized by the combination of spectroscopic ellipsometry and magneto-optical spectroscopy in the photon energy range from 1.5 to 5.5 eV. Thin SiNx and Ru coatings were used to prevent the GdFe surface oxidation and contamination. U...

The process by which hundreds of identical capsid proteins self-assemble into icosahedral structures is complex and poorly understood. Establishing constraints on the assembly pathways is crucial to building reliable theoretical models. For example, it is currently an open question to what degree overall assembly kinetics are dominated by one or a few most efficient pathways versus the enormous...

in the present study, theoretical chemical reactivates photo isomerization in cis-retinal as a natural photo switch in vision. dft hybrid functional, b3lyp and, post-hf method, were the theoretical methods applied utilizing g09 software. 6-31g+ (d,p) basis set employed for structural optimizations, and single point computations performed using b3lyp/6-31g+(d,p). the isomers cis molecule retinal...