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 …

Targeted covalent inhibitors have gained widespread attention in drug discovery as a
validated method to circumvent acquired resistance in oncology. This strategy exploits small …

INTRODUCTION Protein homeostasis in the endoplasmic reticulum (ER) is maintained by a
quality control system. When a newly synthesized ER protein misfolds, it is ultimately …

The new empirical rules for protein p K a predictions implemented in the PROPKA3. 0
software package (Olsson et al. J. Chem. Theory Comput. 2010, 7, 525–537) have been …

The isoelectric point is the pH at which a particular molecule is electrically neutral due to the
equilibrium of positive and negative charges. In proteins and peptides, this depends on the …

Protein preparation is a critical step in molecular simulations that consists of refining a
Protein Data Bank (PDB) structure by assigning titration states and optimizing the hydrogen …

The release of inorganic phosphate (Pi) from actin filaments constitutes a key step in their
regulated turnover, which is fundamental to many cellular functions. The mechanisms …

Mycoplasma pneumoniae (MP) is one of the most common pathogenic organisms causing
upper and lower respiratory tract infections, lung injury, and even death in young children …

Computational tools are essential in the drug design process, especially in order to take
advantage of the increasing numbers of solved X-ray and NMR protein–ligand structures …

Abstract Krokinobacter eikastus rhodopsin 2 (KR2) is the first light-driven Na+ pump
discovered, and is viewed as a potential next-generation optogenetics tool. Since the …