Protein design: From the aspect of water solubility and stability
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 …
sequence and 3D-conformation. Their manipulation represents important aspects of the …
Molecular dynamics simulations in drug discovery and pharmaceutical development
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 …
development process. In this review, we give a broad overview of the current application …
Multiscale simulations of biological membranes: the challenge to understand biological phenomena in a living substance
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 …
composition and structure, functional over a wide range of time scales, and characterized by …
Mechanistic understanding from molecular dynamics simulation in pharmaceutical research 1: drug delivery
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 …
as a design tool in drug delivery. We cover both the pharmaceutical and computational …
The compendium of self-enactable techniques to change and self-manage motivation and behaviour v. 1.0
Behaviour change techniques describe the content of behaviour change interventions, but
do not adequately account for the actions that people must themselves undertake to …
do not adequately account for the actions that people must themselves undertake to …
A perspective: active role of lipids in neurotransmitter dynamics
PA Postila, T Róg - Molecular Neurobiology, 2020 - Springer
Synaptic neurotransmission is generally considered as a function of membrane-embedded
receptors and ion channels in response to the neurotransmitter (NT) release and binding …
receptors and ion channels in response to the neurotransmitter (NT) release and binding …
Mechanistic understanding from molecular dynamics in pharmaceutical research 2: lipid membrane in drug design
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 …
context of the role that the lipid membrane can play in drug action, ie, the interaction …
Explicit treatment of non‐Michaelis‐Menten and atypical kinetics in early drug discovery
B Srinivasan - ChemMedChem, 2021 - Wiley Online Library
Biological systems are highly regulated. They are also highly resistant to sudden
perturbations enabling them to maintain the dynamic equilibrium essential to sustain life …
perturbations enabling them to maintain the dynamic equilibrium essential to sustain life …
Insights into S-adenosyl-l-methionine (SAM)-dependent methyltransferase related diseases and genetic polymorphisms
Enzymatic methylation catalyzed by methyltransferases has a significant impact on many
human biochemical reactions. As the second most ubiquitous cofactor in humans, S …
human biochemical reactions. As the second most ubiquitous cofactor in humans, S …
Liver says no: the ongoing search for safe catechol O-methyltransferase inhibitors to replace tolcapone
TB Silva, F Borges, MP Serrão, P Soares-da-Silva - Drug discovery today, 2020 - Elsevier
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 …
brain.•Clinically relevant COMT inhibitors are tight-binding nitrocatechols.•Alternative non …