It is well-known that the typical protein’s three-dimensional structure is relatively unstable in harsh conditions. A practical approach to maintain the folded state and thus improve the stability and activity of proteins in unusual circumstances is to directly apply stabilizing substances such as osmolytes to the protein-containing solutions. Osmolytes as natural occurring organic molecules ty...

It is quite challenging to understand the details of complex mechanisms involved in swelling processes clays such as montmorillonite a function relative humidity (RH), and adsorption transport CO2 CH4 clays. Here we present review molecular simulation results for clay systems which not only compare well with experimental data but also provide deep insights into these mechanisms. The presence ha...

the molecular geometry of complex of adenine with 8 water molecules was calculated with hartree-fock (hf). the standard 6-31g(d) basis set has been employed. the existence of c-h…o hydrogen bonds between the water molecules and the hydrophobic part of nucleobase is stablished. we optimized structures and computed interaction energies of all complexes of adenine with water molecules step by step...

In recent years, numerous computer simulations have been performed on aqueous solutions of monovalent and divalent metal ions. Monte Carlo (MC) and/or Molecular Dynamics (MD) simulations [1] have been reported for example on LiCl [2], NaCl [3], BeCl2 [4], MgCl2 [5], CaCl2 [6] and SrCl2 [7] solutions dealing with the structure of the hydration shell of the ions and spectroscopic data for the ion...

The technical problem addressed in this paper is, given two rule systems for consequence relations X and Y, how to construct Y-approximations of a given X-relation. While an upper Yapproximation can be easily constructed if all Yrules are Horn, the construction of lower Yapproximations is less straightforward. We address the problem by defining the notion of coclosure under co-Horn rules, that ...

Twelve years ago, various notions of preferential entailment have been introduced. The main reference is a paper by Kraus, Lehmann and Magidor (KLM), one of the main competitor being a more general version defined by Makinson (MAK). These two versions have already been compared, but it is time to revisit these comparisons. Here are our main results: (1) These two notions are equivalent, provide...

Throughout the world, large numbers of manual workers perform physically demanding labour in conditions of high environmental heat stress. Although the importance of adequate hydration in combating heat stress is universally recognized, studies in a range of worker groups have demonstrated a disturbingly poor hydration level in a high proportion of at-risk workers. Management of work in hot env...