The aim of this communication was to expand the results of numerical analyses performed by Sun et al. on their experimental solubility of fenofibrate in aqueous mixtures of ethanol and acetone at 298.15 K, in terms of the evaluation of the preferential solvation of this compound by the organic solvents and water in the saturated mixtures based on the inverse Kirkwood-Buff integrals (IKBI). ...

We have studied the potential of mean force of two peptides, one known to adopt a -hairpin and the other an -helical conformation in solution. These peptides are, respectively, residues 41–56 of the C-terminus (GEWTYDDATKTFTVTE) of the B1 domain of protein G and the 13 residue C-peptide (KETAAAKFERQHM) of ribonuclease A. Extensive canonical ensemble sampling has been performedusing aparallel re...

Building on the SVPE (surface and volume polarization for electrostatics) model for electrostatic contributions to the free energy of solvation with explicit consideration of both surface and volume polarization effects, on the SMx approach to including first-solvation-shell contributions, and on the linear relationship between the electric field and short-range electrostatic contributions foun...

a thermodynamic study on the interaction between zinc ion (zn2+) and human growth hormone(hgh) was studied at two temperatures of 27c and 37c in aqueous solution using an isothermal titrationcalorimetry. it was found that there is a set of three identical and non-interacting binding sites for zn2+ ions. the intrinsic dissociation equilibrium constant and the molar enthalpy of binding are 1.54...

the forecasting of hydrological variables, such as streamflow, plays an important role in water resource planning and management. recently, the development of stochastic models is regarded as a major step for this purpose. streamflow forecasting using the arima model can be conducted when unknown parameters are estimated correctly because parameter estimation is one of the crucial steps in mode...

The AGBNP2 implicit solvent model, an evolution of the Analytical Generalized Born plus Non-Polar (AGBNP) model we have previously reported, is presented with the aim of modeling hydration effects beyond those described by conventional continuum dielectric representations. A new empirical hydration free energy component based on a procedure to locate and score hydration sites on the solute surf...

In this paper, we present a combination of a key-solute test based on retention and separation factors of large probe solutes (carotenoid pigments) and a quantitative structure-retention relationship analysis based on the retention factors of small probe solutes (aromatic compounds) to investigate the different chromatographic behavior of octadecylsiloxane-bonded stationary phases of all sorts:...

Molecular docking is an important tool for the discovery of new biologically active molecules given that the receptor structure is known. An excellent environment for the development of new methods and improvement of the current methods is being provided by the rapid growth in the number of proteins with known structure. The evaluation of the solvation energies outstands among the challenges fo...

A new method, called Protonate3D, is presented for the automated prediction of hydrogen coordinates given the 3D coordinates of the heavy atoms of a macromolecular structure. Protonate3D considers side-chain "flip," rotamer, tautomer, and ionization states of all chemical groups, ligands, and solvent, provided suitable templates are available in a parameter file. The energy model includes van d...

Experimental data have been compiled from the published literature on the partition coefficients of solutes and vapors into ethylbenzene and toluene at 298 K. The logarithms of the water-to-ethylbenzene and water-to-toluene partition coefficients, log P, and gas-to-ethylbenzene and gas-to-toluene partition coefficients, log K, were correlated with the Abraham solvation parameter model. The deri...