The treatment of hydration effects in protein dynamics simulations varies in model complexity and spans the range from the computationally intensive microscopic evaluation to simple dielectric screening of charge-charge interactions. This paper compares different solvent models applied to the problem of estimating the free-energy differencebetween two loop conformations in acetylcholinesterase....

The question of how far the effect of the presence of a solute molecule propagates into the solvent is studied in a lattice model that had been used earlier to describe hydrophobic interactions. The local energy density in the model solvent is obtained as an explicit function of distance from the solute and is found to decay to its bulk-phase value with the same decay length as that of the solv...

Lithium-oxygen chemistry offers the highest energy density for a rechargeable system as a "lithium-air battery". Most studies of lithium-air batteries have focused on demonstrating battery operations in pure oxygen conditions; such a battery should technically be described as a "lithium-dioxygen battery". Consequently, the next step for the lithium-"air" battery is to understand how the reactio...

A quantum mechanics/molecular mechanics (QM/MM) type of scheme is employed to calculate the solvent-induced shifts of molecular electronic excitations. The effective fragment potential (EFP) method was used for the classical potential. Since EFP has a density dependent functional form, in contrast with most other MM potentials, time-dependent density functional theory (TDDFT) has been modified ...

The 351 nm photoelectron spectra of OH~N2O!n , n51 – 5, are reported. Each spectrum is composed of a single broad feature that shifts toward higher electron binding energy as the number of solvent molecules increases. Analysis of OH~N2O! spectra at ion temperatures of 200 and 300 K shows that there is significant intensity in the 00 0 transition, and that transitions to the dissociative region ...

       The Extended Hildebrand Solubility Parameter Approach (EHSA) is used to estimate the solubility of satranidazole in binary solvent systems. The solubility of satranidazole in various water-PEG 400 mixtures was analyzed in terms of solute-solvent interactions using a modified version of Hildebrand-Scatchard treatment for regular solutions. The solubility equation employs term interaction ...

The effect of hydration on the vertical ionization energy (VIE) of thymine was characterized using equation-of-motion ionization potential coupled-cluster (EOM-IP-CCSD) and effective fragment potential (EFP) methods. We considered several microsolvated clusters as well as thymine solvated in bulk water. The VIE in bulk water was computed by averaging over solvent-solute configurations obtained ...