This paper is the thirty-third consecutive installment of the annual review of research
concerning the endogenous opioid system. It summarizes papers published during 2010 …

The protonation of titratable residues has a significant impact on the structure and function of
biomolecules, influencing many physicochemical and ADME properties. Thus, the …

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 …

Peptides and proteins protonation equilibrium is strongly influenced by its surrounding
media. Remarkably, until now, there have been no quantitative and systematic studies …

The increase in the available G protein-coupled receptor (GPCR) structures has been
pivotal in helping to understand their activation process. However, the role of protonation …

Inefficient drug delivery to the brain is a major obstacle for pharmacological management of
brain diseases. We investigated the ability of bolavesicles–monolayer membrane vesicles …

Electrostatic energies provide what is arguably the most effective tool for structure–function
correlation of biological molecules. Here, we provide an overview of the current state‐of‐the …

Oleic acid is a simple molecule with an aliphatic chain and a carboxylic group whose
ionization and, consequently, intermolecular interactions are strongly dependent on the …

pH is a very important property, influencing all important biomolecules such as proteins,
nucleic acids, and lipids. The effect of pH on proteins has been the subject of many …

In molecular dynamics simulations of membrane systems, it is very important to evaluate the
interactions between membrane bilayers and other molecules like small compounds …