Although molecular dynamics encompasses several applications, studies focusing on
biomolecular systems are central issues of this research area. Such simulations require the …

β-Glucosidases are enzymes with high importance for many industrial processes, catalyzing
the last and limiting step of the conversion of lignocellulosic material into fermentable sugars …

Amyloid oligomers and plaques are composed of multiple chemically identical proteins.
Therefore, one of the first fundamental problems in the characterization of structures from …

Molecular dynamics simulations of biomolecular processes are often discussed in terms of
diffusive motion on a low-dimensional free energy landscape F (𝒙)⁠. To provide a …

Replica exchange molecular dynamics (REMD) and subsequent principal component
analysis (PCA) of the dynamical modes of α-conotoxins, GI and its two mutants, in water and …

The structural behaviour of the RAPRKKG heptapeptide after individual or multiple
mutations was inspected through molecular dynamics simulation. The nature of the …

The prevalence of obesity has risen considerably in previous decades in the modern world,
and an additional rise is anticipated in the future decades. Several studies have established …

The major candidate for multiple sulfatase deficiency is a defective formylglycine-generating
enzyme (FGE). Though adequately produced, mutations in FGE stall the activation of …

Two decades of research into the ligand‐dependent modulation of the activity of the
peroxisome proliferator‐activated receptor γ (PPARγ) have demonstrated the …

In the present work, the results of a computational study aimed at assessing the
conformational profile of bombesin are reported. The conformational space of the peptide …