Introduction: Molecular dynamics (MD) simulations can provide not only plentiful dynamical
structural information on biomacromolecules but also a wealth of energetic information …

Posttranslational modification is an evolutionarily conserved mechanism for regulating
protein activity, binding affinity, and stability. Compared with established posttranslational …

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 …

ABSTRACT pH is a ubiquitous regulator of biological activity, including protein‐folding,
protein‐protein interactions, and enzymatic activity. Existing constant pH molecular …

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 …

Coarse-grained protein models with various levels of granularity and degrees of freedom
offer the possibility to explore many phenomena including folding, assembly, and …

Transmissible spongiform encephalopathies, or prion diseases, are caused by misfolding
and aggregation of the prion protein PrP. These diseases can be hereditary in humans and …

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 …

The nucleosides of adenine and cytosine have p K a values of 3.50 and 4.08, respectively,
and are assumed to be unprotonated under physiological conditions. However, evidence …

Medicinal plants serve as a valuable source of secondary metabolites since time
immemorial. Computational Research in 21st century is giving more attention to medicinal …