When the COVID-19 pandemic hit, scientists across the U.S. Department of Energy's (DOE) national laboratory complex turned to the nation's most powerful supercomputers and other tools to discover molecules that might treat ...
Biochemistry
Jan 26, 2022
0
32
Two Skoltech researchers have presented a highly efficient neural network model that uses data on the structure of proteins to predict which of their parts interact with other biological molecules called peptides. Knowing ...
Biochemistry
Aug 9, 2021
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1828
Scientists at Tokyo Institute of Technology have developed a computational method based on large-scale molecular dynamics simulations to predict the cell-membrane permeability of cyclic peptides using a supercomputer. Their ...
Cell & Microbiology
Jul 13, 2021
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6
Since the first known case of COVID-19 in December 2019, the disease has infected over 180 million people and killed nearly four million. A successful group of vaccines that target the coronavirus's spike protein has started ...
Molecular & Computational biology
Jul 6, 2021
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5
A long-held goal by chemists across many industries, including energy, pharmaceuticals, energetics, food additives and organic semiconductors, is to imagine the chemical structure of a new molecule and be able to predict ...
Materials Science
Jun 11, 2021
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30
An interdisciplinary team of researchers at the Indian Institute of Science (IISc) has used robust computer simulations to understand how HIV, the virus that causes AIDS, fuses with the host cell membrane. Published in the ...
Molecular & Computational biology
Feb 8, 2021
0
7
Whether organic chemists are working on developing new molecular energetics or creating new blockbuster drugs in the pharmaceutical industry, each is searching how to optimize the chemical structure of a molecule to attain ...
Analytical Chemistry
Dec 24, 2020
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74
The twist has been taking the field of condensed matter physics by storm. No, not the 1960s dance craze made famous by Chubby Checker— the stunning discovery that two sheets of graphene, a flat honeycomb-shaped lattice ...
Nanomaterials
Jul 27, 2020
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385
In the search for new medicines against diseases such as cancer, a Leiden team has developed a new workflow. This approach combines artificial intelligence (AI) with molecular modelling and is suitable for finding unknown ...
Materials Science
May 26, 2020
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10
Improperly mixed chemicals cause a shocking number of fires, explosions, and injuries in laboratories, businesses, and homes each year.
Materials Science
Jan 23, 2020
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