The temperature scale of simple water models in general does not coincide with the natural one. Therefore, in order to make a meaningful evaluation of different water models, a temperature rescaling is necessary. In this paper, we introduce a rescaling using the melting temperature and the temperature corresponding to the maximum of the heat capacity to evaluate four common water models (TIP4P-...

Understanding the speciation of mercury throughout the coal-combustion process is crucial to the design of efficient and effective mercury removal technologies. Mercury oxidation takes place through combined homogeneous (i.e., strictly in the gas phase) and heterogeneous (i.e., gas–surface interactions) pathways. Both bench-scale combustion experiments [1] and quantumchemistry-based theoretical...

This paper is devoted to a new finite element consistency analysis of Cauchy– Born approximations to atomistic models of crystalline materials in two and three space dimensions. Through this approach new “atomistic Cauchy–Born” models are introduced and analyzed. These intermediate models can be seen as first level atomistic/quasicontinuum approximations in the sense that they involve only shor...

In this paper we review recent developments in blending methods for atomistic-to-continuum (AtC) coupling in material statics problems. Such methods tie together atomistic and continuum models by using a bridge domain that connects the two models. There are several reasons why AtC coupling methods (of which blending methods are a subset) are important and have been subject to an increased inter...

In multi-resolution simulations, different system components are simultaneously modeled at different levels of resolution, these being smoothly coupled together. In the case of enzyme systems, computationally expensive atomistic detail is needed in the active site to capture the chemistry of ligand binding. Global properties of the rest of the protein also play an essential role, determining th...

The anchor of most integral membrane proteins consists of one or several helices spanning the lipid bilayer. The WALP peptide, GWW(LA)n (L)WWA, is a common model helix to study the fundamentals of protein insertion and folding, as well as helix-helix association in the membrane. Its structural properties have been illuminated in a large number of experimental and simulation studies. In this com...