Since the initial landmark study on the chiral induced spin selectivity (CISS) effect in 1999,
considerable experimental and theoretical efforts have been made to understand the …

G protein-coupled receptors (GPCRs), the largest family of human membrane proteins and
an important class of drug targets, play a role in maintaining numerous physiological …

Protein conformational changes play crucial roles in their biological functions. In recent
years, the Markov State Model (MSM) constructed from extensive Molecular Dynamics (MD) …

Focusing on an important biomedical implication of allostery–design of allosteric drugs, we
describe characteristics of allosteric sites, effectors, and their modes of actions …

Understanding the allosteric mechanisms within biomolecules involved in diseases is of
paramount importance for drug discovery. Indeed, characterizing communication pathways …

The COVID-19 pandemic, caused by the SARS-CoV-2 virus, has led to significant global
morbidity and mortality. A crucial viral protein, the non-structural protein 14 (nsp14) …

Allostery is a fundamental mechanism driving biomolecular processes that holds significant
therapeutic concern. Our study rigorously investigates how two distinct machine-learning …

Background: The novel coronavirus disease 2019 (COVID-19) caused by severe acute
respiratory syndrome coronavirus 2 (SARS-CoV-2) has led to a worldwide public health …

We propose a new way of utilizing normal modes to study protein conformational transitions.
Instead of considering individual modes independently, we show that a weighted mixture of …

Mucopolysaccharidosis type IIIB (MPS IIIB) is an autosomal inherited disease caused by
mutations in gene encoding the lysosomal enzyme N‐acetyl‐alpha‐glucosaminidase …