Topology is at the very heart of chemistry. This stems from the fact that chemical thought,
since its prescientific alchemic origins, focused on the mutual relations between different …

Traditionally, protein structures have been analysed by the secondary structure architecture
and fold arrangement. An alternative approach that has shown promise is modelling …

Topology is an essential aspect of protein structure. The network paradigm is increasingly
used to describe the topology and dynamics of proteins. In this paper, the effect of topology …

The SGFRKMAF peptide is known to inhibit the dimerization of 3CLpro monomers, which is
essential for SARS-CoV-2 replication. The mechanism behind this, however, is largely …

The identification of modules in protein structures has major relevance in structural biology,
with consequences in protein stability and functional classification, adding new perspectives …

Describing protein dynamical networks through amino acid contacts is a powerful way to
analyze complex biomolecular systems. However, due to the size of the systems, identifying …

The three‐dimensional structure of proteins is useful to carry out the biophysical and
biochemical functions in a cell. Approaches to protein structure/fold prediction typically …

The global shape of a protein molecule is believed to be dominant in determining low-
frequency deformational motions. However, how structure dynamics relies on residue …

In this paper a novel approach to high-level (ie architecture independent) worst case
execution time (WCET) analysis is presented that automatically computes exact bounds for …

Proteins fold using a two-state or multi-state kinetic mechanisms, but up to now there is not a
first-principle model to explain this different behavior. We exploit the network properties of …