In this work, we investigated the stability of Molybdate-Phosphonic Acid (MPA) complex by density functional theory (DFT) computations in six solvents with the dielectric constant ranging from 1.92 to 10.36. The methods are used for calculations are B3LYP and B3PW91 that have been studied in two series of basis sets: D95**and 6-31+G (d,p) for hydrogen and oxygen atoms; LANL2DZ for Mo and Phosph...

A brief overview of proton and electron transfer history is given, and various features influencing enzymatic catalysis are discussed. Examples of generic behavior are considered, together with questions that can be addressed for both experimental and computational results. Examples of high and low pre-exponential factors A of the intrinsic rate constant kH ranging from B10 17 s 1 to B10 s 1 an...

The proper estimation of the influence of the many-body dynamic solvent microstructure on a pairwise electrostatic interaction (PEI) at the protein-solvent interface is very important for solving many biophysical problems. In this work, the PEI energy was calculated for a system that models the interface between a protein and an aqueous solvent. The concept of nonlocal electrostatics for interf...

Vinblastine is an important anticancer agent known to diminish microtubule assembly. Ab initio calculations are applied to examine the structural properties and different energies of vinblastine-tubulin complex in different dielectric constants and temperatures. The aims of this work are discovery the best optimized structure and thermodynamic properties of vinblastine-tubulin complex ...

Brownian Dynamics simulations are carried out to understand the effect of temperature and dielectric constant of the medium on microphase separation of charged-neutral diblock copolymer systems. For different dielectric media, we focus on the effect of temperature on the morphology and dynamics of model charged diblock copolymers. In this study we examine in detail a system with a partially cha...

in this research, we have studied the structural propenies of water. methanol and ethanol surrounding snidewalledcarbon nanotube (swcnt) and mixed of them either and we have investigated the solvent effects onthe relative energies and dipole moment values by ming molecular dynamics simulation. we used differentforce field it, deterrnaned energy and other type of geometrical parameters, on the p...

The relative permittivity (or static dielectric constant) of water and steam has been experimentally calculated at a relatively wide range of temperatures and pressures. Two separate functions for predicting the relative permittivity of water and steam in two distinct thermodynamic regions are evolved using genetic programming. A data set comprised of all of the most accurate relative permittiv...

A general model has been developed for calculating the static dielectric constant of mixed-solvent electrolyte solutions. For mixtures of solvents without electrolyte components, the model is based on an empirical modification of the Kirkwood theory for multicomponent systems. For systems containing electrolytes, the model takes into account the effects of ions and ion pairs and, therefore, it ...

The relative permittivity (or static dielectric constant) of water and steam has been experimentally calculated at a relatively wide range of temperatures and pressures. A single function for predicting the relative permittivity of water and steam in three distinct thermodynamic regions is evolved using genetic programming. A data set comprised of all of the most accurate relative permittivity ...