Molecular dynamics simulations of membranes and membrane proteins serve as
computational microscopes, revealing coordinated events at the membrane interface. As G …

Glycoscience assembles all the scientific disciplines involved in studying various molecules
and macromolecules containing carbohydrates and complex glycans. Such an ensemble …

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 …

The spike protein (S) of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is
required for cell entry and is the primary focus for vaccine development. In this study, we …

As part of our ongoing efforts to support diverse force fields and simulation programs in
CHARMM-GUI, this work presents the development of FF-Converter to prepare Amber …

A major challenge to end the pandemic caused by severe acute respiratory syndrome
coronavirus 2 (SARS-CoV-2) is to develop a broadly protective vaccine that elicits long-term …

Molecular modeling and simulation play important roles in biomedical research as they
provide molecular-level insight into the underlying mechanisms of biological functions that …

This technical study describes all-atom modeling and simulation of a fully glycosylated full-
length SARS-CoV-2 spike (S) protein in a viral membrane. First, starting from PDB: 6VSB …

The severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) spike protein binds the
receptor angiotensin converting enzyme 2 (ACE2) and drives virus-host membrane fusion …

We develop a generalizable AI-driven workflow that leverages heterogeneous HPC
resources to explore the time-dependent dynamics of molecular systems. We use this …