Dissolved organic matter (DOM) plays an important role in microbial electron transfer, influencing elemental biogeochemical cycles and pollutant fate. However, its electron exchange capacity (EEC) can be strongly altered by ferrous {Fe(II)} oxidation...
Journal of computer-aided molecular design
Oct 24, 2025
To address limitations of conventional Quantitative Structure-Activity Relationship (QSAR) descriptors in capturing molecular electronic and spatial complexity, we developed a high-dimensional framework using three-dimensional electron density featur...
Journal of chemical information and modeling
Feb 14, 2025
Recent studies have reported long-range charge transport in peptide- and protein-based fibers and wires, rendering this class of materials as promising charge-conducting interfaces between biological systems and electronic devices. In the complex mol...
To develop a model for predicting the biological activity of compounds targeting the HIV-1 protease and to establish factors influencing enzyme inhibition. Machine learning models were built based on a combination of Richard Bader's theory of Atoms ...
Journal of chemical information and modeling
Nov 3, 2024
Traditional methods of materials discovery, often relying on intuition and trial-and-error experimentation, are time-consuming and limited in their ability to explore the vast design space effectively. The emergence of machine learning (ML) as a powe...
BACKGROUND: Electron backscattering coefficient and electron-stopping power are essential concepts in many disciplines, from radiation to materials science, semiconductor manufacturing, and space exploration. They enable precise calculations, measure...
Journal of chemical information and modeling
Jul 15, 2024
We present a new general-purpose machine learning model that is able to predict a variety of crystal properties, including Fermi level energy and band gap, as well as spectral ones such as electronic densities of states. The model is based on atomic ...
Electron tomography is an imaging technique that allows for the elucidation of three-dimensional structural information of biological specimens in a very general context, including cellular in situ observations. The approach starts by collecting a se...
Particle localization (picking) in digital tomograms is a laborious and time-intensive step in cryogenic electron tomography (cryoET) analysis often requiring considerable user involvement, thus becoming a bottleneck for automated cryoET subtomogram ...
Accurately determining the second-order rate constant with e (k) for organic compounds (OCs) is crucial in the e induced advanced reduction processes (ARPs). In this study, we collected 867 k values at different pHs from peer-reviewed publications an...
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