Results 21 to 30 of about 15,112,343 (251)

The impact of ionic anharmonicity on superconductivity in metal-stuffed B-C clathrates

npj Computational Materials
Metal-stuffed B–C compounds with sodalite clathrate structure have captured increasing attention due to their predicted exceptional superconductivity above liquid nitrogen temperature at ambient pressure.
Wenbo Zhao, Ying Sun, Jiaxiang Li, Peng Yuan, Toshiaki Iitaka, Xin Zhong, Hefei Li, Yue-Wen Fang, Hanyu Liu, Ion Errea, Yu Xie   +10 more
doaj   +1 more source

Conserved binding mode but diverse interfaces of MreC‐PBP2 interactions

FEBS Letters, EarlyView.
The crystal structure of abMreC reveals a conserved two β‐barrel architecture and provides structural insights into its role within the bacterial elongasome. The abMreC–abPBP2 complex model identifies the molecular basis of MreC‐mediated PBP2 recognition, contributing to the regulation of peptidoglycan synthesis.
Hyunseok Jang, Hyo Been Jin, Chang Min Kim, So Yeon Lee, Hyun Ho Park   +4 more
wiley   +1 more source

Advances in high-pressure materials discovery enabled by machine learning

Matter and Radiation at Extremes
Crystal structure prediction (CSP) is a foundational computational technique for determining the atomic arrangements of crystalline materials, especially under high-pressure conditions.
Zhenyu Wang, Xiaoshan Luo, Qingchang Wang, Heng Ge, Pengyue Gao, Wei Zhang, Jian Lv, Yanchao Wang   +7 more
doaj   +1 more source

Feedback methods for inverse simulation of dynamic models for engineering systems applications [PDF]

, 2011
Inverse simulation is a form of inverse modelling in which computer simulation methods are used to find the time histories of input variables that, for a given model, match a set of required output responses.
David J. Murray-Smith, Murray-Smith, D.J.   +1 more
core   +1 more source

Liver organoids: modelling complexity in homeostasis and disease

FEBS Letters, EarlyView.
Studying liver in vitro has been challenging because simple 2D cell cultures fail to capture liver's cellular and architectural complexity. To bridge this gap, scientists increasingly use organoids, 3D liver models which better mimic liver composition and function. This review examines recent advances in liver organoid complexity and realism, discusses
Anna M. Dowbaj, Meritxell Huch
wiley   +1 more source

Iron alloys of volatile elements in the deep Earth’s interior

Nature Communications
Investigations into the compositional model of the Earth, particularly the atypical concentrations of volatile elements within the silicate portion of the early Earth, have attracted significant interest due to their pivotal role in elucidating the ...
Yifan Tian, Peiyu Zhang, Wei Zhang, Xiaolei Feng, Simon A. T. Redfern, Hanyu Liu   +5 more
doaj   +1 more source

Emerging experimental and computational methods for studying redox‐regulated structural transitions

FEBS Letters, EarlyView.
Redox reactions can reshape proteins and alter how they behave in cells, with important consequences for health and disease. This review explores emerging experimental and computational approaches for discovering these redox‐sensitive protein switches, revealing their structural effects, and predicting their behavior, opening new opportunities to ...
Tasneem Rass, Dana Reichmann, Gábor Erdős   +2 more
wiley   +1 more source

Self-optimizing machine learning potential assisted automated workflow for highly efficient complex systems material design

npj Computational Materials
Machine learning interatomic potentials have revolutionized complex materials design by enabling rapid exploration of material configurational spaces via crystal structure prediction with ab initio accuracy.
Jiaxiang Li, Junwei Feng, Jie Luo, Bowen Jiang, Xiangyu Zheng, Qigang Song, Jian Lv, Keith Butler, Hanyu Liu, Congwei Xie, Yu Xie, Yanming Ma   +11 more
doaj   +1 more source

Comparison of Several Linear Ordering Methods for Selection of Locations in Order‑picking by Means of the Simulation Methods

Acta Universitatis Lodziensis. Folia Oeconomica, 2018
When a company uses a shared storage system, selection of locations during the order‑picking process is not an obvious task. Every location where the picked product is placed, can be described by means of several variables, such as: storage time ...
Krzysztof Dmytrów
doaj   +1 more source

Prospecting the protein design landscape

FEBS Letters, EarlyView.
This review outlines the current state of various protein design approaches. We discuss the current possibilities enabled by recently released tools, highlight future avenues to pursue in protein design, and underscore the crucial role of key databases and resources for successful protein design workflows.
Jakob R. Riccabona, Katharina T. Stonig, Jens Meiler, Clara T. Schoeder, Monica L. Fernández‐Quintero   +4 more
wiley   +1 more source