In recent years, the use of machine learning (ML) in computational chemistry has enabled
numerous advances previously out of reach due to the computational complexity of …

The biomolecular modeling field has flourished since its early days in the 1970s due to the
rapid adaptation and tailoring of state-of-the-art technology. The resulting dramatic increase …

An ideal therapeutic anti-SARS-CoV-2 antibody would resist viral escape,–, have activity
against diverse sarbecoviruses,,–, and be highly protective through viral neutralization,,–and …

Abstract The SARS-CoV-2 nucleocapsid (N) protein is an abundant RNA-binding protein
critical for viral genome packaging, yet the molecular details that underlie this process are …

SARS-CoV-2 can mutate and evade immunity, with consequences for efficacy of emerging
vaccines and antibody therapeutics. Here, we demonstrate that the immunodominant SARS …

The severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is the causative agent
of the COVID-19 pandemic. Computer simulations of complete viral particles can provide …

The emergence in late 2019 of the coronavirus SARS-CoV-2 has resulted in the
breakthrough of the COVID-19 pandemic that is presently affecting a growing number of …

The SARS-CoV-2 pandemic has rapidly spread across the globe, posing an urgent health
concern. Many quests to computationally identify treatments against the virus rely on in silico …

Molecular dynamics (MD) simulations allow atomistic insights into chemical and biological
processes. Accurate MD simulations require computationally demanding quantum …

We provide an unsupervised adaptive sampling strategy capable of producing μs-timescale
molecular dynamics (MD) simulations of large biosystems using many-body polarizable …