In order to investigate the contribution of individual amino acids to protein and peptide
solubility, we carried out 100 ns molecular dynamics (MD) simulations of 106 Å3 cubic …

The growth of amyloid fibrils is studied by replica exchange molecular dynamics in an
implicit solvent. Our data indicate that extremely long simulation times (at least a few …

EGCG possesses the ability of disaggregating the existing amyloid fibrils which were
associated with many age-related degenerative diseases. However, the molecular …

Alzheimer's disease is a debilitating neurodegenerative disorder associated with the
abnormal self-assembly of amyloid-β (Aβ) peptides into fibrillar species. N-methylated …

We propose an efficient method to enhance sampling in computer simulations by combining
the simulated tempering algorithm with a fast on-the-fly weight determination scheme. The …

α-Synuclein participates in the Lewy body formation of Parkinson's disease. Elucidation of
the underlying molecular mechanism of the amyloid fibril formation is crucial not only to …

A systematic computational approach to describe the conformational dynamics of
biomolecules in reduced dimensionality is presented. The method is based on i the …

In the last decade information has accumulated on the potential anti-prion activity of
polycyclic compounds. Initially we showed that the antitumoral idodoxorubicin reduced the …

The self-assembly of proteins and peptides into amyloid fibrils is connected to over 40
pathological conditions including neurodegenerative diseases and systemic amyloidosis …

Preeclampsia, a pregnancy-specific disorder, shares typical pathophysiological features
with protein misfolding disorders including Alzheimer's disease. Characteristic for …