The rise and fall of artificial neural networks is well documented in the scientific literature of
both computer science and computational chemistry. Yet almost two decades later, we are …

Carbon nanodots (CNDs) are the latest and most shining rising stars among
photoluminescent (PL) nanomaterials. These carbon-based surface-passivated …

The all-atom additive CHARMM36 protein force field is widely used in molecular modeling
and simulations. We present its refinement, CHARMM36m (http://mackerell. umaryland …

The ongoing COVID-19 pandemic caused by severe acute respiratory syndrome
coronavirus 2 (SARS-CoV-2) has resulted in more than 28,000,000 infections and 900,000 …

Vaccines and drugs have helped reduce disease severity and blunt the spread of severe
acute respiratory syndrome coronavirus 2 (SARS-CoV-2). However, ongoing virus …

The amino acid sequences of peptides determine their self-assembling properties. Accurate
prediction of peptidic hydrogel formation, however, remains a challenging task. This work …

To investigate the evolution of SARS-CoV-2 in the immune population, we co-incubated
authentic virus with a highly neutralizing plasma from a COVID-19 convalescent patient. The …

The development of accurate and transferable machine learning (ML) potentials for
predicting molecular energetics is a challenging task. The process of data generation to train …

The μ-opioid receptor (μOR) is a G-protein-coupled receptor (GPCR) and the target of most
clinically and recreationally used opioids. The induced positive effects of analgesia and …

Within the extensive range of self-propagating pathologic protein aggregates of mammals,
prions are the most clearly infectious (eg,∼ 10 9 lethal doses per milligram). The structures …