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 difference between two loop conformations in acetylcholinesterase...

The effect of reduced dielectric environments on the conformational sampling of DNA was examined through molecular dynamics simulations. Different dielectric environments were used to model one aspect of cellular environments. Implicit solvent based on the Generalized Born methodology was used to reflect different dielectric environments in the simulations. The simulation results show a tendenc...

The influence of solvent on the temperature sensitivity of the electrode potential of thermally-chargeable supercapacitors (TCSs) is investigated. For large electrodes, the output voltage is positively correlated with the dielectric constant of solvent. When nanoporous carbon electrodes are used, different characteristics of system performance are observed, suggesting that possible size effects...

We report structural, caloric, and dielectric properties of polymer blends of poly(vinylidenefluoride–trifluoroethylene–chlorofluoroethylene) terpolymer (a member of the relaxor polymers family that exhibits fast response speeds, giant electrostriction, high electric energy density, and large electrocaloric effect) and poly(vinylidenefluoride–chlorotrifluoroethylene) copolymer, developed on alu...

dielectric properties of agricultural products is one of the most important physical properties of agricultural and food products and these properties are used heavily in developing as new technology for use in agriculture and related industries. therefore, in this study investigated the changes in the dielectric properties of pazhohesh and ghaem varieties of paddy as a dielectric material four...

It is known that classical electromagnetic radiation at a frequency in resonance with energy splittings of atoms in a dielectric medium can be described using the classical sineGordon theory. In this paper we quantize the electromagnetic field and compute some quantum effects by using known results from the sine-Gordon quantum field theory. In particular, we compute the intensity of spontaneous...

R esults are presented which complement earlier studies on oxidative coupling pro­ cesses in arom atic amines and dem onstrate strikingly the ease w ith which such reactions take place in liquid sulphur dioxide. Further, yields and stability of the interm ediate cation radicals in this solvent compared with others of similar dielectric constant implies the participation of ionising forces not d...

Nonlocal electrostatic interactions associated with finite solvent size and ion polarizability are investigated within the mean-field linear response theory. To this end, we introduce a field-theoretic model of a polar liquid composed of linear multipole solvent molecules and embedding polarizable ions modeled as Drude oscillators. Unlike previous dipolar Poisson-Boltzmann formulations treating...

The interaction between the solute and the solsent molecules play a crucial role in understanding the various molecular processes involved in chemistry and biochemistry, so in this work the potential energy of active site of azurin have been calculated in solvent by the Monte Carlo simulation. In this paper we present quantitative results of Monte Carlo calculations of potential energies of ...

The transition state for subtilisin-catalyzed transesterification was probed by high-pressure kinetic studies in solvents spanning a wide range of dielectric constants. The electrostatic model of Kirkwood described the solvent effects and gave a lower limit of 31 ( 1.5 Debye for the dipole moment of the transition state. This value remained constant in a wide range of polar and apolar solvents,...