The solvatochromic characteristics of flavone and 7-hydroxyflavone were investigated in neat and binary solvent mixtures. The spectral shifts of these solutes were correlated with the Kamlet and Taft parameters (α, β and π*) using linear solvation energy relationships. The multiparametric analysis indicates that both specific hydrogen bond donor ability and non-specific dipolar interactions of ...

A working example of relative solvent accessibility (RSA) prediction for proteins is presented. Novel logistic regression models with various qualitative descriptors that include amino acid type and quantitative descriptors that include 20- and six-term sequence entropy have been built and validated. A domain-complete learning set of over 1300 proteins is used to fit initial models with various...

Industrial applications such as batteries and bio-separations require modeling the thermodynamic properties of mixed solvent electrolytes. Thermodynamic models for electrolytes often consider solvents a dielectric continuum characterized by their constant. Therefore, accurate predictions physically sound model constant solvents, depending on temperature, pressure, mixture composition. We presen...

In the present work we study and compare unfolding of a small protein, chicken villin headpiece (HP-36) in two different aqueous binary mixtures, namely water-ethanol (EtOH) and water-dimethyl sulphoxide (DMSO). In both the binary mixtures, HP-36 is found to unfold (fully or partially, depending on the mixture) under ambient conditions, that otherwise requires temperature as high as ~600 K to d...

We applied H and C NMR spectroscopy to investigate a phase transition and a cononsolvency effect of uncharged poly(N-isopropylmethacrylamide) (PIPMAm) and negatively charged PIPMAm copolymers in water/ethanol (D2O/EtOH) mixtures. For this purpose several PIPMAm solutions with various volume mixture compositions of D2O/EtOH (100/0 5/95 vol.-%) were prepared; sodium methacrylate was used as an io...

Upper and lower bounds are presented for the maximal possible size of mixed binary/ternary error-correcting codes. A table up to length 13 is included. The upper bounds are obtained by applying the linear programming bound to the product of two association schemes. The lower bounds arise from a number of different constructions.