Search results for atomistic simulations

Analytical Chemistry Mar 7, 2024

Scientists develop new machine learning method for modeling chemical reactions

Researchers from Carnegie Mellon University and Los Alamos National Laboratory have used machine learning to create a model that can simulate reactive processes in a diverse set of organic materials and conditions.

Nanophysics Feb 2, 2024

Unveiling oxidation-induced super-elasticity in metallic glass nanotubes

Oxidation can degrade the properties and functionality of metals. However, a research team co-led by scientists from City University of Hong Kong (CityU) recently discovered that severely oxidized metallic glass nanotubes ...

Cell & Microbiology Jan 18, 2024

Researchers observe how the flexibility of a protein hinge is crucial to the transfer of cell proteins

Ubiquitination—the addition of the protein ubiquitin—is a key stage in many cell processes, such as protein degradation, DNA repairs, and signal transduction. Using high-speed atomic force microscopy (HS-AFM) and molecular ...

General Physics Jan 10, 2024

Scientists resolve intriguing phenomenon of superlubricity and formulate its laws

Skoltech researchers have explained why very weak friction obeys different laws than those governing regular friction as we know it from school physics. Among other unexpected and counterintuitive features, the alternative ...

Molecular & Computational biology Dec 20, 2023

Elevating our understanding of inner ear sound amplification

Our ability to detect different sounds intensities and pitches with great sensitivity is largely due to the inner ear's ability to decode sound waves and amplify individual frequencies. Since the discovery of the anion transporter ...

Analytical Chemistry Dec 19, 2023

Combining atomistic simulations and machine learning to predict grain boundary segregation in magnesium alloys

Magnesium alloys hold promise as a lightweight material to reduce weight in automobiles and transportation systems, offering potential to enhance fuel economy and reduce emissions, but low formability and strength prevent ...

Analytical Chemistry Dec 11, 2023

New insight on electrochemical reactions—advancing the green transition

Electrochemical reactions are central to green transitions. These reactions use electric current and potential difference to carry out chemical reactions, which enables binding and realizing electric energy from chemical ...

Biochemistry Nov 16, 2023

A novel machine learning model for molecular simulation under an external field

Prof. Jiang Bin's research team at the University of Science and Technology of China (USTC) have developed a universal field-induced recursively embedded atom neural network (FIREANN) model, which can accurately simulate ...

Cell & Microbiology Oct 25, 2023

Researchers decipher role of triglycerides in cellular barrier of tuberculosis pathogen

Tuberculosis is a severe infectious disease that claims about 1.3 million lives annually world-wide. This dismal toll is caused by the notorious pathogen Mycobacteria tuberculosis, whose bitter success depends on its formidable ...

Condensed Matter Oct 2, 2023

Simulations reveal the atomic-scale story of qubits

Researchers led by Giulia Galli at University of Chicago's Pritzker School of Molecular Engineering report a computational study that predicts the conditions to create specific spin defects in silicon carbide. Their findings, ...

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