The COVID-19 virus holds some mysteries. Scientists remain in the dark on aspects of how it fuses and enters the host cell; how it assembles itself; and how it buds off the host cell.
A new multiscale coarse-grained model of the complete SARS-CoV-2 virion, its core genetic material and virion shell, has been developed for the first time using supercomputers. The model offers scientists the potential for new ways to exploit the virus’s vulnerabilities.
“We wanted to understand how SARS-CoV-2 works holistically as a whole particle,” said Gregory Voth, the Haig P. Papazian Distinguished Service Professor at the University of Chicago. Voth is the corresponding author of the study that developed the first whole virus model, published November 2020 in the Biophysical Journal.
“We developed a bottom-up coarse-grained model,” said Voth, “where we took information from atomistic-level molecular dynamics simulations and from experiments.” He explained that a coarse-grained model resolves only groups of atoms, versus all-atom simulations, where every single atomic interaction is resolved. “If you do that well, which is always a challenge, you maintain the physics in the model.”
The early results of the study show how the spike proteins on the surface of the virus move cooperatively.
“They don’t move independently like a bunch of random, uncorrelated motions,” Voth said. “They work together.”
This cooperative motion of the spike proteins is informative of how the coronavirus explores and detects the ACE2 receptors of a potential host cell.
“The paper we published shows the beginnings of how the modes of motion in the spike proteins are correlated,” Voth said. He added that the spikes are coupled to each other. When one protein moves another one also moves in response.
“The ultimate goal of the model would be, as a first step, to study the initial virion attractions and interactions with ACE2 receptors on cells and to understand the origins of that attraction and how those proteins work together to go on to the virus fusion process,” Voth said.
Image Credit: Gregory Voth, University of Chicago
Post by Amanda Scott, NA CEO. Follow her on twitter @tantriclens
Thanks to Heinz V. Hoenen. Follow him on twitter: @HeinzVHoenen
News
Largest-Ever Physics Survey Raises New Doubts About Our Model of the Universe
Physicists around the world remain deeply divided on key mysteries of the universe, from dark matter to quantum gravity. The standard cosmological model failed to gain majority support, and no leading theory dominated the [...]
Scientists Just Overturned a 100-Year-Old Belief About Bacteria in the Lungs
New findings raise questions about the role of microbes living in the lungs. More than 35 trillion bacteria live throughout the human body, forming microbiomes in the gut, mouth, lungs, skin, and urogenital tract. [...]
GHCE Concept
From the preface of the book Global Health Care Equivalency in the Age of Nanotechnology, Nanomedicine and Artificial Intelligence, Edited by Frank Boehm: Since the publication of my first book (Nanomedical Device and Systems [...]
Novartis, Ionis drug failure spurs questions
Pelacarsen didn’t protect heart health despite lowering levels of a protein particle, “Lp(a),” in a large clinical trial — a result with important implications for cardiovascular drug research. Dive Brief: An RNA drug from [...]
New injectable treatment helps the brain rebuild after stroke
Biomedical engineers at Duke University have created an injectable biomaterial that may help the brain recover from damage left behind by an ischemic stroke. In experiments with mice, the material transformed the cavity created [...]
Scientists Discover a Hidden “Immune Organ” Inside the Skull
Researchers discovered lymph node-like immune hubs inside skull bone marrow that appear to act as rapid-response centers for the brain. For decades, the brain was thought to operate largely apart from the immune system. [...]
Engineered tRNAs and lipid nanoparticles target nonsense mutation cystic fibrosis
Researchers have developed a potential new approach for treating a form of cystic fibrosis caused by so-called nonsense mutations, combining chemically modified transfer RNAs with lipid nanoparticles designed to deliver the therapy directly to [...]
New pancreatic cancer drug carries a $39,800 monthly list price
A groundbreaking treatment for one of the most common forms of pancreatic cancer has been approved in pill form by the FDA. Revolution Medicines’ oral tablet daraxonrasib, branded as Rasonque, reduced the risk of [...]
Researchers Have Discovered a New Way To Reduce Chronic Nerve Pain
A cancer-linked protein called BRAF may help drive chronic nerve pain, and existing cancer drugs targeting it reduced pain sensitivity in preclinical models. Chronic nerve pain can persist long after an injury and often [...]
Our books now available worldwide!
Online Sellers other than Amazon, Routledge, and IOPP Indigo Global Health Care Equivalency in the Age of Nanotechnology, Nanomedicine and Artifcial Intelligence Global Health Care Equivalency In The Age Of Nanotechnology, Nanomedicine And Artificial [...]
Quantum-Enabled Regenerative Health: Reimagining Wellness, Precision Health and Longevity Medicine
Introduction Healthcare is approaching a frontier where the quantum portfolio could influence not only how disease is diagnosed and treated, but how health itself is measured, modeled, predicted and preserved. Quantum computing, quantum simulation, [...]
FDA Clears First-of-Its-Kind Nonmedication Treatment for PTSD
The FDA has cleared a system that uses brain activity data to personalize magnetic stimulation for PTSD, adding a new nonmedication treatment option. Every day in the United States, approximately 17.5 veterans die by suicide, [...]
FDA approves breakthrough drug to treat advanced pancreatic cancer
The Food and Drug Administration (FDA) approved on Wednesday a drug that could extend the survival of those with metastatic pancreatic cancer. The drug, called daraxonrasib, will be sold under the brand name Rasonque [...]
AI Decodes a Hidden DNA Signal Linked to Disease-Causing Mutations
Machine learning identifies the likely “initiator” and enables new predictions about DNA mutations that can cause disease. Every human cell depends on tens of thousands of genes being switched on at the right time [...]
Pope Leo Urges Global Response to Congo’s Deadliest Ebola Outbreak
Pope Leo called for international action to address the Ebola outbreak in the Democratic Republic of Congo. The epidemic has claimed over 2,500 lives and is the nation's largest recorded outbreak. The Pope emphasized [...]
Is there a summer COVID-19 surge this year? Yep, it’s ramping up again
Hantavirus. Ebola. West Nile. Measles. And, of course, cyclospora — that stomach parasite making people miserable across the country. Americans have plenty to worry about this summer. But remember COVID-19? It may not be [...]
