Cysteine side chains can exist in distinct oxidation states depending on the pH and redox
potential of the environment, and cysteine oxidation plays important yet complex regulatory …

The weighted ensemble (WE) strategy has been demonstrated to be highly efficient in
generating pathways and rate constants for rare events such as protein folding and protein …

Broad-spectrum antiviral drugs are urgently needed to stop the Coronavirus Disease 2019
pandemic and prevent future ones. The novel severe acute respiratory syndrome …

In this study, we performed all-atom MD simulations of RBD–ACE2 complexes for BA. 1, BA.
1.1, BA. 2, and BA. 3 Omicron subvariants, conducted a systematic mutational scanning of …

Abstract Proteome-pI 2.0 is an update of an online database containing predicted isoelectric
points and p K a dissociation constants of proteins and peptides. The isoelectric point—the …

The behavior of proteins is closely related to the protonation states of the residues.
Therefore, prediction and measurement of pKa are essential to understand the basic …

Protonation states of ionizable protein residues modulate many essential biological
processes. For correct modeling and understanding of these processes, it is crucial to …

Malfunction of the sialic acid transporter caused by various genetic mutations in the
SLC17A5 gene encoding Sialin leads to a spectrum of neurodegenerative conditions called …

Protein p K a prediction is essential for the investigation of the pH-associated relationship
between protein structure and function. In this work, we introduce a deep learning-based …

Electrostatic potential, energies, and forces affect virtually any process in molecular biology,
however, computing these quantities is a difficult task due to irregularly shaped …