Aberrant protein folding known as protein misfolding is counted as one of the striking factors
of neurodegenerative diseases. The extensive range of pathologies caused by protein …

Solution pH is a critical environmental factor for chemical and biological processes. Over the
last decade, significant efforts have been made in the development of constant pH molecular …

The formation of the protein corona is a well-known effect when nanoparticles (NP) are
exposed to biological environments. The protein corona is the most important factor, which …

Protein unfolding induced by nanoparticles (NPs) can lead to exposure of cryptic epitopes
that might dictate biological identity and affect NP biological fate (eg, blood circulation time …

With the recent increase in computing power, the molecular modeling community is now
more focused on improving the accuracy and overall quality of biomolecular simulations. For …

Existing computational methods for estimating p K a values in proteins rely on theoretical
approximations and lengthy computations. In this work, we use a data set of 6 million …

Abstract pH is a critical parameter for biological and technological systems directly related
with electrical charges. It can give rise to peculiar electrostatic phenomena, which also …

Current constant-pH molecular dynamics (CpHMD) simulations provide a proper treatment
of pH effects on the structure and dynamics of soluble biomolecules like peptides and …

Misfolding and aggregation of prion proteins are associated with several neurodegenerative
diseases. Therefore, understanding the mechanism of the misfolding process is of enormous …

The prion protein (PrPC) is highly expressed within the nervous system. Similar to other GPI-
anchored proteins, PrPC is found in lipid rafts, membrane domains enriched in cholesterol …