CHARMM‐GUI 10 years for biomolecular modeling and simulation
CHARMM‐GUI, http://www. charmm-gui. org, is a web‐based graphical user interface that
prepares complex biomolecular systems for molecular simulations. CHARMM‐GUI creates …
prepares complex biomolecular systems for molecular simulations. CHARMM‐GUI creates …
CHARMM additive and polarizable force fields for biophysics and computer-aided drug design
K Vanommeslaeghe, AD MacKerell Jr - Biochimica et Biophysica Acta (BBA …, 2015 - Elsevier
Abstract Background Molecular Mechanics (MM) is the method of choice for computational
studies of biomolecular systems owing to its modest computational cost, which makes it …
studies of biomolecular systems owing to its modest computational cost, which makes it …
Beyond shielding: the roles of glycans in the SARS-CoV-2 spike protein
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 …
coronavirus 2 (SARS-CoV-2) has resulted in more than 28,000,000 infections and 900,000 …
[HTML][HTML] CHARMM-GUI supports the Amber force fields
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 …
CHARMM-GUI, this work presents the development of FF-Converter to prepare Amber …
[HTML][HTML] Inhibition of SARS-CoV-2 viral entry upon blocking N-and O-glycan elaboration
The Spike protein of SARS-CoV-2, its receptor-binding domain (RBD), and its primary
receptor ACE2 are extensively glycosylated. The impact of this post-translational …
receptor ACE2 are extensively glycosylated. The impact of this post-translational …
CHARMM-GUI Membrane Builder for Complex Biological Membrane Simulations with Glycolipids and Lipoglycans
Glycolipids (such as glycoglycerolipids, glycosphingolipids, and
glycosylphosphatidylinositol) and lipoglycans (such as lipopolysaccharides (LPS) …
glycosylphosphatidylinositol) and lipoglycans (such as lipopolysaccharides (LPS) …
Developing a fully glycosylated full-length SARS-CoV-2 spike protein model in a viral membrane
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 …
length SARS-CoV-2 spike (S) protein in a viral membrane. First, starting from PDB: 6VSB …
AI-driven multiscale simulations illuminate mechanisms of SARS-CoV-2 spike dynamics
L Casalino, AC Dommer, Z Gaieb… - … Journal of High …, 2021 - journals.sagepub.com
We develop a generalizable AI-driven workflow that leverages heterogeneous HPC
resources to explore the time-dependent dynamics of molecular systems. We use this …
resources to explore the time-dependent dynamics of molecular systems. We use this …
Dual nature of human ACE2 glycosylation in binding to SARS-CoV-2 spike
AR Mehdipour, G Hummer - Proceedings of the National …, 2021 - National Acad Sciences
Binding of the spike protein of SARS-CoV-2 to the human angiotensin-converting enzyme 2
(ACE2) receptor triggers translocation of the virus into cells. Both the ACE2 receptor and the …
(ACE2) receptor triggers translocation of the virus into cells. Both the ACE2 receptor and the …
CHARMM-GUI Glycan Modeler for modeling and simulation of carbohydrates and glycoconjugates
Characterizing glycans and glycoconjugates in the context of three-dimensional structures is
important in understanding their biological roles and developing efficient therapeutic agents …
important in understanding their biological roles and developing efficient therapeutic agents …