The applicability and performance of linear solvation energy relationships (LSERs) as models of responses from polymer-coated acoustic-wave vapor sensors are critically examined. Criteria for the use of these thermodynamic models with thickness-shear-mode resonator (TSMR) and surface-acoustic-wave (SAW) vapor sensors are clarified. Published partition coefficient values derived from gas-liquid ...

The separation of slow nuclear and fast electronic polarization in problems related to electron mobility in polarizable media was considered by Pekar 70 years ago. Within dielectric continuum models, this separation leads to the Pekar factor in the free energy of solvation by the nuclear degrees of freedom. The main qualitative prediction of Pekar's perspective is a significant, by about a fact...

A Gaussian solvent-exclusion model for the solvation free energy is developed. It is based on theoretical considerations and parametrized with experimental data. When combined with the CHARMM 19 polar hydrogen energy function, it provides an effective energy function (EEF1) for proteins in solution. The solvation model assumes that the solvation free energy of a protein molecule is a sum of gro...

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 ...

The effects of cosolvents on the solubility and hydration of small nonpolar solutes in solution has been investigated using a combination of molecular dynamics simulation and Widom particle insertion calculations. Results were obtained for helium, neon, argon, and methane solutes in solutions of sodium chloride, ammonium sulfate, calcium chloride, ammonium acetate, tetramethylammonium chloride,...

In this work, a numerical procedure based on the continuum model is developed and applied to the solvation energy for ground state and the spectral shift against the position and the orientation of the interfacial molecule. The interface is described as a sharp boundary separating two bulk media. The polarizable continuum model (PCM) allows us to account for both electrostatic and nonelectrosta...

Molecular dynamics simulations are used to study solvation and solvation dynamics of a classic charge in a series of ethers of increasing molecular weights, CH3~CH2OCH2!nH with n51, 2, and 4. Equilibrium structures of the solvated species, ion mobility, linear response solvation functions, and nonequilibrium solvation are studied and compared with the corresponding results for a simple ~Stockma...

−Two kinds of ionic liquid, 1-Hexyl-3-methylimidazolium tetrafluoroborate ([Hmim][BF4]) and 1-Methyl-3octylimidazolium tetrafluoroborate ([Omim][BF4]), were used as additives in the linear solvation energy relationships (LSERs) model to investigate the fundamental chemical interactions governing the retention of nine aromatic compounds in acetonitrile/water mobile phases on a C18 column. The ef...

Daunorubicin (or daunomycin) and Doxorubicin (or adriamycin or 14-hydroxydaunomycin) are well-known anticancer agents used in cancer chemotherapy. They are anthracycline antibiotics and are commonly used in the treatment of a wide range of cancers. Doxorubicin and Daunorubicin were chemically conjugated to PEO-b-PCL (poly(ethylene oxide)-block-poly( -caprolactone)) nanoparticles. In this resear...

It has long been known that solvation plays an important role in protein-protein interactions. Here, we use a minimalistic solvation-based model for predicting protein binding energy to estimate quantitatively the contribution of the solvation factor in protein binding. The factor is described by a simple linear combination of buried surface areas according to amino-acid types. Even without str...