Simulation of small molecules, polymers, and proteins in dense solvents is an important class of problems both for processing of materials in liquids and for simulation of proteins in physiologically relevent solvent states. However, these simulations are expensive and sampling is inefficient due to the ubiquitous dense solvent. Even in the absence of the dense solvent, rigorous sampling of the...

The average conformation of a flexible chain molecule in solution is coupled to the local solvent structure. In a dense solvent, local chain structure often mirrors the pure solvent structure, whereas, in a dilute solvent, the chain can strongly perturb the solvent structure which, in turn, can lead to either chain expansion or compression. Here we use Monte Carlo (MC) simulation to study such ...

We discuss the effects of the solvent composition on the helix-coil transition of a polypeptide chain. We use a simple model to demonstrate that improving the hydrogen-bonding ability of the solvent can make the transition less cooperative, without affecting the transition temperature. This effect is very different from other solvent effects which primarily influence the melting transition rath...

Heterogeneous catalytic hydrogenation of cyclohexene, catalyzed by Pt/A1203, was carried out in thirteenvarious solvents (four alcoholic solvents, six aprotic polar solvents and three non polar solvents) at 25 °C.Single-parameter correlations of logk vs. normalized polarity parameter (ETN), hydrogen-bond acceptorbasicity (p), hydrogen-bond donor acidity (a) and dipolarity/polarizibility (it*) d...

An ab initio study of specific solvent effects on the electronic coupling element in electron transfer reactions. Specific solvent effects on the electronic coupling element for electron transfer are examined using two model donor–acceptor systems (Zn 2 ϩ and Li 2 ϩ) and several model ''solvent'' species (He, Ne, H 2 O, and NH 3). The effects are evaluated relative to the given donor–acceptor p...

The solvent isotope effects on the reaction catalysed by rat-liver glucokinase have been studied. At low concentrations of glucose and high concentrations of MgATP2there is an inverse solvent isotope effect of 3.5. At high glucose concentrations there is a normal solvent isotope effect of 1.3. In 'HzO there is positive co-operativity with respect to glucose [Storer, A. C. and Cornish-Bowden, A....

A recently developed method to calculate singlet and triplet gauge-origin]independent magnetic properties of solvated molecules is applied to the study of those parameters that determine an observed nuclear magnetic resonance signal: the magnetizability, the nuclear shieldings, and the indirect spin]spin coupling constants. The solvent is represented by a dielectric medium and the electronic st...