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...

Recently, a two-step biodiesel production process which uses short-chain alcohols at supercritical conditions has been proposed. In addition, literature reports suggest that the COSMO-SAC thermodynamic model is a suitable alternative for the prediction of VLE for supercritical methanol/methyl esters mixtures. Thus, in this work a simulation study of the two-step supercritical method for the pro...

On 15 September 1849, the Scottish judge and author Henry Cockburn wrote the following in his journal: ‘This day, which was pleased to fair, was given to Pluscarden, nine miles off, and reached by a coach filled inside and out, and two saddle horses. We loitered about the ruin for some hours, and had a turf refection, and a good deal of calotyping, conducted by my friend Cosmo Innes, the Sherif...

Solvation is of fundamental importance to biomolecular systems. Implicit solvent models, particularly those based on the Poisson-Boltzmann equation for electrostatic analysis, are established approaches for solvation analysis. However, ad hoc solvent-solute interfaces are commonly used in the implicit solvent theory. Recently, we have introduced differential geometry based solvation models whic...

lefty-1, lefty-2, and nodal are expressed on the left side of developing mouse embryos and are implicated in left-right (L-R) determination. The role of lefty-1 was examined by analyzing mutant mice lacking this gene. The lefty-1-deficient mice showed a variety of L-R positional defects in visceral organs. Unexpectedly, however, the most common feature of lefty-1-/- mice was thoracic left isome...

Supramolecular isomerism for coordination networks refers to the existence of different architectures having the same building blocks and identical stoichiometries. For a given building block, different arrangements can lead to the formation of a series of supramolecular isomers. Two one-dimensional Co(II) coordination polymers based on N,N'-bis(pyridin-3-yl)oxalamide (BPO), both catena-poly[[[...

Left bronchial isomerism is a rare condition characterized by a bronchial structure on the right side that is a mirror image of the left side. In this report, we record our experience with a 62-year-old female lung cancer patient in whom left bronchial isomerism was discovered during surgery using a thoracoscope. A right upper pulmonary lobectomy was successfully completed, the key to which was...