This paper is the 28th consecutive installment of the annual review of research concerning
the endogenous opioid system, now spanning over a quarter-century of research. It …

Determination of the three dimensional (3D) structure of a protein can provide important
details about its biological functions and mechanism of action. However, despite their …

Advances in Protein Molecular and Structural Biology Methods offers a complete overview of
the latest tools and methods applicable to the study of proteins at the molecular and …

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

A constant pH replica exchange molecular dynamics (REMD) method is proposed and
implemented to improve coupled protonation and conformational state sampling. By mixing …

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 …

The misfolding of the prion protein (PrP) into a pathogenic β-rich form (PrPSc) has been
suggested to occur in the endocytic pathway, triggered by low pH. In this work we performed …

In a protein, nearby titratable sites can be coupled: the (de) protonation of one may affect the
other. The degree of this interaction depends on several factors and can influence the …

In this study, we investigate two factors that can hinder the performance of constant‐pH
molecular dynamics methods in predicting protein pKa values, using hen egg white …