Water solubility and structural stability are key merits for proteins defined by the primary
sequence and 3D-conformation. Their manipulation represents important aspects of the …

Molecular dynamics (MD) simulations have become increasingly useful in the modern drug
development process. In this review, we give a broad overview of the current application …

Biological membranes are tricky to investigate. They are complex in terms of molecular
composition and structure, functional over a wide range of time scales, and characterized by …

Behaviour change techniques describe the content of behaviour change interventions, but
do not adequately account for the actions that people must themselves undertake to …

In this review, we outline the growing role that molecular dynamics simulation is able to play
as a design tool in drug delivery. We cover both the pharmaceutical and computational …

We review the use of molecular dynamics (MD) simulation as a drug design tool in the
context of the role that the lipid membrane can play in drug action, ie, the interaction …

Synaptic neurotransmission is generally considered as a function of membrane-embedded
receptors and ion channels in response to the neurotransmitter (NT) release and binding …

Enzymatic methylation catalyzed by methyltransferases has a significant impact on many
human biochemical reactions. As the second most ubiquitous cofactor in humans, S …

Biological systems are highly regulated. They are also highly resistant to sudden
perturbations enabling them to maintain the dynamic equilibrium essential to sustain life …

Highlights•COMT inhibitors are valuable tools to help restore the dopamine pool in the
brain.•Clinically relevant COMT inhibitors are tight-binding nitrocatechols.•Alternative non …