Retention times in reversed-phase liquid chromatography were quantitatively analyzed in silico using alkanes as standard compounds, much like they have been used for Kovats indices in gas chromatography. The molecular interaction energy was calculated between an analyte and a model hydrophobic phase using a molecular mechanics program. The solvation energy was calculated between an analyte and ...

To take into account polarization effects, the linear interaction energy model with continuum electrostatic solvation (LIECE) is supplemented by the linear-scaling semiempirical quantum mechanical calculation of the intermolecular electrostatic energy (QMLIECE). QMLIECE and LIECE are compared on three enzymes belonging to different classes: the West Nile virus NS3 serine protease (WNV PR), the ...

The second generation Mining Minima method yields binding affinities accurate to within 0.8 kcal/mol for the associations of alpha-, beta-, and gamma-cyclodextrin with benzene, resorcinol, flurbiprofen, naproxen, and nabumetone. These calculations require hours to a day on a commodity computer. The calculations also indicate that the changes in configurational entropy upon binding oppose associ...

introduction in this study, we aimed to assess the medium-term energy stability of a 6mv elekta compacttm linear accelerator. to the best of our knowledge, this is the first published article to evaluate this linear accelerator in terms of energy stability. as well as investigating the stability of the linear accelerator energy over a period of several weeks, the results will be useful for esti...

Steady-state and time-resolved Stokes shift data for the probe coumarin 153 in two imidazoles, six imidazolium-based ionic liquids, and several other solvents are presented. These results are consistent with our original suggestion (J. Phys. Chem. B 2004, 108, 10245-10255) that initial solvation is dominated by the organic moiety of the ionic liquid, and they show that for the imidazole-based l...

Introduction In this study, we aimed to assess the medium-term energy stability of a 6MV Elekta CompactTM linear accelerator. To the best of our knowledge, this is the first published article to evaluate this linear accelerator in terms of energy stability. As well as investigating the stability of the linear accelerator energy over a period of several weeks, the results will be useful for esti...

Free energy potentials, combining molecular mechanics with empirical solvation and entropic terms, are used to discriminate native and near-native protein conformations from slightly misfolded decoys. Since the functional forms of these potentials vary within the field, it is of interest to determine the contributions of individual free energy terms and their combinations to the discriminative ...

We propose an analytical approach to calculate the effective dielectric function of proteins in aqueous solution. The screening effect if quantified by a measure of enclosure which is based on the distribution of solute atomic volumes around a pair of charges in a macromolecule. For protein conformations that vary significantly in size and shape, a comparison with finite difference Poisson calc...

Rate constants for the reversible deprotonation of (CO)(5)W=C(SR)CH(3) (W-SR) by OH(-), water and a number of primary aliphatic and secondary alicyclic amines, have been determined in 50% MeCN:50% water at 25 degrees C. In addition, solvation energy and proton affinities values for M-SR (M = Cr and W) in the gas phase and in acetonitrile have been computed at DFT level. Although there is not a ...