A physics-based model is proposed to derive approximate analytical expressions for the
cavity component of the free energy of hydrophobic association of spherical and spheroidal …

We determined the potentials of mean force corresponding to the bending of virtual-bond
angles (θ) for use in our united-residue (UNRES) force field. The potentials were determined …

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 …