Protein structure prediction encompasses two major challenges: 1), the generation of a large
ensemble of high resolution structures for a given amino-acid sequence; and 2), the …

Serum amyloid A (SAA) is a multifunctional acute‐phase protein whose natural role seems
to be participation in many physiologic and pathological processes. Prolonged increased …

Protein–protein interactions are fundamental for the majority of biological processes, so their
structural, functional, and energetic characterization is of enormous biotechnological and …

Coarse-grained molecular simulation models can provide significant insight into the
complex behavior of protein systems, but suffer from an inherently distorted description of …

In this chapter, reduced (coarse-grained) protein models are discussed. Emphasis is given
to those models which can be used in simulating the structure, thermodynamics, and …

One of the most important interactions responsible for protein folding and stability are
hydrogen bonds between peptide groups. There is a constant competition between the …

Thurincin H is a small protein produced by Bacillus thuringiensis SF361 with gram-positive
antimicrobial properties. The toxins produced by B. thuringiensis are widely used in the …

Various approaches of computational chemistry for the modeling of structures, electronic
properties and reactivities of transition metal and rare earth metal complexes are discussed …

The folding mechanism of β-hairpins might provide fundamental knowledge that helps us to
understand how large proteins fold. However, all-atom molecular dynamics is difficult to do …

Reduction of the representation of macromolecular systems such as, eg biopolymers from
an all-atom to a more crude one, which is termed coarse-graining, is usually regarded as a …