Modern technology has enabled the isolation of nanocellulose from plant-based fibers, and
the current trend focuses on utilizing nanocellulose in a broad range of sustainable …

Since their introduction about 25 years ago, machine learning (ML) potentials have become
an important tool in the field of atomistic simulations. After the initial decade, in which neural …

The animal reservoir of SARS-CoV-2 is unknown despite reports of SARS-CoV-2-related
viruses in Asian Rhinolophus bats,,–, including the closest virus from R. affinis, RaTG13 …

Psychedelics produce fast and persistent antidepressant effects and induce neuroplasticity
resembling the effects of clinically approved antidepressants. We recently reported that …

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 …

Machine learning models are poised to make a transformative impact on chemical sciences
by dramatically accelerating computational algorithms and amplifying insights available from …

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 atomic simulation environment (ASE) is a software package written in the Python
programming language with the aim of setting up, steering, and analyzing atomistic …

Molecular mechanics is powerful for its speed in atomistic simulations, but an accurate force
field is required. The Amber ff99SB force field improved protein secondary structure balance …

Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) Omicron sublineages carry
distinct spike mutations resulting in escape from antibodies induced by previous infection or …