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Journals and Conferences
A phenomenological theory of salt-induced Hofmeister phenomena is presented, based on a relation between protein solubility in salt solutions and protein-water interfacial tension. As a generalization of previous treatments, it implies that both kosmotropic salting out and chaotropic salting in are manifested via salt-induced changes of the… (More)
We report a previously unknown recognition motif between the alpha-face of the steroid hydrocarbon backbone and pi-electron-rich aromatic substrates. Our study is based on a systematic and comparative analysis of the solid-state complexation of four steroids with 24 aromatic molecules. By using the solid state as a medium for complexation, we circumvent… (More)
We demonstrate that crystal structure prediction calculations can be used to predict both the stoichiometry and structure of multicomponent molecular crystals. The methods are used here to determine the structure of a recently discovered acetic acid solvate of theobromine.
A set of polymorphic crystal structures was retrieved from the Cambridge Structural Database in order to estimate the frequency of isostructurality among polymorphs. Altogether, 50 structures, the polymorphs of 22 compounds, were investigated. It was found that one-, two- or three-dimensional isostructurality is exhibited by approximately half of the… (More)
We performed molecular dynamics simulations on the tryptophane-cage miniprotein using a nonpolarizable force field, in order to model the effect of concentrated water solutions of neutral salts on protein conformation, which is a manifestation of Hofmeister effects. From the equilibrium values and the fluctuations of the solvent accessible surface area of… (More)
According to our earlier pioneering study, a dry film containing native bacteriorhodopsin (bR) shows unique nonlinear optical properties (refractive index change, controllable by light of different colors, greater than 2 x 10(-3)) that are in many respects superior to those of the materials presently applied in integrated optics. Here, we report on the… (More)
A new method is presented to predict which donors and acceptors form hydrogen bonds in a crystal structure, based on the statistical analysis of hydrogen bonds in the Cambridge Structural Database (CSD). The method is named the logit hydrogen-bonding propensity (LHP) model. The approach has a potential application in identifying both likely and unusual… (More)
The significance of hydrogen bonding and its variability in polymorphic crystal structures is explored using new automated structural analysis methods. The concept of a chemically equivalent hydrogen bond is defined, which may be identified in pairs of structures, revealing those types of bonds that may persist, or not, in moving from one polymorphic form… (More)
Comparison of structure and hydration stability of pairs of chiral and racemic binary cocrystals indicates that the racemic solid is more stable than the chiral one; we illustrate that this difference might arise from intermolecular (crystal packing) factors in one case, while intramolecular (molecular conformation) factors are more significant in the other.
Several inorganic and organic materials have been suggested for utilization as nonlinear optical material performing light-controlled active functions in integrated optical circuits, however, none of them is considered to be the optimal solution. Here we present the first demonstration of a subpicosecond photonic switch by an alternative approach, where the… (More)