the effect of sds (0.03-0.07 m) and brij-35(0-0.003 m) concentrations and temperature on retention parameters of 30 solutes in micellar reversed- phase liquid chromatography systems were studied using solvation parameter model. the system constants were determined by multiple linear regression analysis from experimental values of the retention factors with known descriptors by computer using th...

Octanol-to-water solvation free energies of acetyl amino amides (Ac-X-amides) [Fauchère, J.L., & Pliska, V. (1983) Eur. J. Med. Chem. --Chim. Ther. 18,369] form the basis for computational comparisons of protein stabilities by means of the atomic solvation parameter formalism of Eisenberg and McLachlan [(1986) Nature 319, 199]. In order to explore this approach for more complex systems, we have...

Additives are commonly used to tune macromolecular conformational transitions. Among additives, trehalose is an excellent bioprotectant and among responsive polymers, PNIPAM the most studied material. Nevertheless, their interaction mechanism so far has only been hinted without direct investigation, and, crucially, never elucidated in comparison proteins. Detailed insights would help understand...

Propositional Typicality Logic (PTL) is a recently proposed logic, obtained by enriching classical propositional logic with a typicality operator. In spite of the non-monotonic features introduced by the semantics adopted for the typicality operator, the obvious Tarskian definition of entailment for PTL remains monotonic and is therefore not appropriate. We investigate different (semantic) vers...

Molecular dynamicdfree energy perturbation simulations of several small amides [acetamide (ACT), N-methylacetamide (NMA), and N,N-dimethylacetamide] and amines [NH3, NH2CH3, NH(CH3)2, and N(CH3)3] in aqueous solution were performed to study the effects on solvation free energies arising from N-methylation. Using pairwise additive potentials, a uniform pattern of solvation effects was always obt...

Z. Naturforsch. 54 b, 193-199 (1999); received September 23, 1998 Solvation Structure, EXAFS, ab initio Molecular Orbital Method, Copper(I) Ion The structure parameters around the Cu(I) ion in pyridine (PY), 4-methylpyridine (4MPY), 2-methylpyridine (2MPY), 2,6-dimethylpyridine (26DMPY), and acetonitrile (AN) were de­ termined by the extended X-ray absorption fine structure (EXAFS) method. The ...

Protein solvation is the key determinant for isothermal, concentration-dependent effects on protein equilibria, such as folding. The required solvation information can be extracted from experimental thermodynamic data using Kirkwood-Buff theory. Here we derive and discuss general properties of proteins and osmolytes that are pertinent to their biochemical behavior. We find that hydration depend...

Dendrimers are exotic multi-functional ligands and expected to give rise better extraction/transport results as compared the mono-functional ligands. Diglycolamide (DGA) based dendrimers scarcely reported literature on their transport studies very limited. Transport of Am(III) Eu(III) across a PTFE (polytetrafluoroethylene) flat sheet supported liquid membrane containing generation 1 dendrimer ...