Results 61 to 70 of about 26,300 (238)

Thermodynamic database for protein–nucleic acid interactions (ProNIT) [PDF]

Bioinformatics, 2001
Abstract Motivation: Protein–nucleic acid interactions are fundamental to the regulation of gene expression. In order to elucidate the molecular mechanism of protein–nucleic acid recognition and analyze the gene regulation network, not only structural data but also quantitative binding data are necessary.
P, Prabakaran, J, An, M M, Gromiha, S, Selvaraj, H, Uedaira, H, Kono, A, Sarai   +6 more
openaire   +2 more sources

Beyond Presumptions: Toward Mechanistic Clarity in Metal‐Free Carbon Catalysts for Electrochemical H2O2 Production via Data Science

Advanced Materials, EarlyView.
Metal‐free carbon catalysts enable the sustainable synthesis of hydrogen peroxide via two‐electron oxygen reduction; however, active site complexity continues to hinder reliable interpretation. This review critiques correlation‐based approaches and highlights the importance of orthogonal experimental designs, standardized catalyst passports ...
Dayu Zhu, Hsi‐wen Wu, Xiao Wang, Jie Zhang   +3 more
wiley   +1 more source

Critical Evaluation and Thermodynamic Optimization of the Cr–P and Cr–Fe–P Systems

Metals
Existing thermodynamic descriptions of the whole Cr–Fe–P system are insufficiently accurate for understanding the thermodynamic behavior of the Cr–Fe–P materials during the manufacturing process.
Zhimin You, Zhijie Lai, Senlin Cui, Zhouhua Jiang, In-Ho Jung   +4 more
doaj   +1 more source

Radiation‐Resistant Aluminum Alloy for Space Missions in the Extreme Environment of the Solar System

Advanced Materials, EarlyView.
A novel ultrafine‐grained aluminum crossover alloy exhibits unprecedented radiation resistance and mechanical stability under extreme irradiation doses up to 100 dpa. The exceptional resilience arises from thermodynamically stable T‐phase precipitates, enabling lightweight structural materials for next‐generation spacecraft and extraterrestrial ...
Patrick D. Willenshofer, Matheus A. Tunes, Hi T. Vo, Lukas Stemper, Markus Alfreider, Oliver Renk, Graeme Greaves, Daniel Kiener, Peter J. Uggowitzer, Stefan Pogatscher   +9 more
wiley   +1 more source

Thermodynamic, diffusion and precipitation behaviors in Cu–Ni–Si–Co alloys: Modeling and experimental validation

Journal of Materials Research and Technology
Aging precipitation is an important process that affects the mechanical and electrical properties of Cu alloys. Quantitative prediction of microstructure evolution during aging process is crucial for controlling their performance.
Haoyue Ling, Ying Tang, Jing Zhong, Xiangpeng Meng, Min Zhang, Lijun Zhang   +5 more
doaj   +1 more source

A Cu‐Based Near‐IR Active MOF with an Ion‐Pair Guest Exhibiting Versatile and Selective Gas‐Solid Reactivity

Advanced Materials, EarlyView.
The new Cu‐containing MOF (Me2NH2)(CuICl2)@[Cu4(INA)4Cl2O]·1.5dmf (3) contains a cation and an anion as guests and shows UV‐near‐mid‐IR absorption and near‐IR emission. MOF 3 shows gas‐solid reactivity in the presence of NH3 and HCOOH to yield two new 3D MOF.
Rajat Saha, Alejandro Cortés‐Villena, Silvia Gómez‐Coca, Alberto Fernández‐Alarcón, Joaquín Calbo, Raquel E. Galian, Enrique Ortí, Eliseo Ruiz, Mónica Giménez‐Marqués, Samia Benmansour, Carlos J. Gómez‐García   +10 more
wiley   +1 more source

Machine Learning‐Informed Nano Co‐Assembly Inhibits Fibroblast Activation Protein and Improves Drug Delivery in Fibrotic Tissue

Advanced Materials, EarlyView.
We present SP‐13786 (SP), a fibroblast activation protein (FAP) inhibitor, as a universal excipient for co‐assembling stable drug nanoparticles (SCAN). Assembly mechanism deciphered by molecular dynamics and explainable machine learning, SCAN attenuate fibrosis‐induced stromal barriers, enhances lesional drug accumulation, and improves therapeutic ...
Zehua Liu, Qiang Long, Yihao Liu, Xiuqiao Sun, Baoding Zhang, Binxin Liao, Weibin Wu, Wangxi Hai, Pei Zhang, Wenhua Lian, Yuewen Zhu, Zheng Wang, Caisheng Wu, Xianming Deng, Hélder A. Santos, Xiaofeng Ye   +15 more
wiley   +1 more source

Self‐Assembled Monolayers in p–i–n Perovskite Solar Cells: Molecular Design, Interfacial Engineering, and Machine Learning–Accelerated Material Discovery

Advanced Materials, EarlyView.
This review highlights the role of self‐assembled monolayers (SAMs) in perovskite solar cells, covering molecular engineering, multifunctional interface regulation, machine learning (ML) accelerated discovery, advanced device architectures, and pathways toward scalable fabrication and commercialization for high‐efficiency and stable single‐junction and
Asmat Ullah, Ying Luo, Stefaan De Wolf
wiley   +1 more source

pycalphad: CALPHAD-based Computational Thermodynamics in Python

Journal of Open Research Software, 2017
The pycalphad software package is a free and open-source Python library for designing thermodynamic models, calculating phase diagrams and investigating phase equilibria using the CALPHAD method.
Richard Otis, Zi-Kui Liu
doaj   +1 more source

Thermodynamic descriptions of quaternary Mg–Al–Zn–Bi system supported by experiments and their application in descriptions of solidification behavior in Bi-additional AZ casting alloys

Journal of Magnesium and Alloys, 2020
16 Mg–Al–Zn–Bi quaternary alloys were utilized to measure the phase equilibria and transformation temperatures in the Mg-rich Mg–Al–Zn–Bi quaternary system by means of the X-ray diffraction, electron probe micro-analysis and differential scanning ...
Ying Tang, Yongsheng Li, Weimin Zhao, Irina Roslyakova, Lijun Zhang   +4 more
doaj   +1 more source