Results 151 to 160 of about 4,190,416 (396)

Ontology‐Based Digital Infrastructure for Data‐Driven Glass Development

Advanced Engineering Materials, Volume 27, Issue 8, April 2025.
This work addresses the inefficiencies in traditional glass development by implementing an ontology‐based digital infrastructure coupled with a high‐throughput robotic melting system. The approach integrates machine learning models, predictive tools, and a semantic database.
Ya‐Fan Chen, Felix Arendt, Hansjörg Bornhöft, Andréa S. S. de Camargo, Joachim Deubener, Andreas Diegeler, Shravya Gogula, Altair T. Contreras Jaimes, Sebastian Kempf, Martin Kilo, René Limbach, Ralf Müller, Rick Niebergall, Zhiwen Pan, Frank Puppe, Stefan Reinsch, Gerhard Schottner, Simon Stier, Tina Waurischk, Lothar Wondraczek, Marek Sierka   +20 more
wiley   +1 more source

Virtual Screening of Small Molecules Targeting BCL2 with Machine Learning, Molecular Docking, and MD Simulation

Biomolecules
This study aimed to identify potential BCL-2 small molecule inhibitors using deep neural networks (DNN) and random forest (RF), algorithms as well as molecular docking and molecular dynamics (MD) simulations to screen a library of small molecules. The RF
Abtin Tondar, Sergio Sánchez-Herrero, Asim Kumar Bepari, Amir Bahmani, Laura Calvet Liñán, David Hervás-Marín   +5 more
doaj   +1 more source

StahlDigital: Ontology‐Based Workflows for the Steel Industry

Advanced Engineering Materials, Volume 27, Issue 8, April 2025.
The strength of the steel industry is based on the mastery of microstructure–property relationships. Digital workflows contribute to this aim by making the complexity of workflows reproducible and their execution user independent. The tools and workflows developed in the project StahlDigital as part of the German MaterialDigital initiative are ...
Franz Roters, Ahmed Aslam, Yang Bai, Matthias Büschelberger, Kirill Bulert, Alexander Butz, Tilmann Hickel, Tushar Jogi, Silke Klitschke, Michael Martin, Lars‐Peter Meyer, Lukas Morand, Yoav Nahshon, Norman Radtke, Ujjal Saikia, Andreas Trondl, Alexander Wessel, Paul Zierep, Dirk Helm   +18 more
wiley   +1 more source

Advancing Digital Transformation in Material Science: The Role of Workflows Within the MaterialDigital Initiative

Advanced Engineering Materials, Volume 27, Issue 8, April 2025.
The MaterialDigital initiative drives the digital transformation of material science by promoting findable, accessible, interoperable, and reusable principles and enhancing data interoperability. This article explores the role of scientific workflows, highlights challenges in their adoption, and introduces the Workflow Store as a key tool for sharing ...
Simon Bekemeier, Celso Ricardo Caldeira Rêgo, Han Lin Mai, Ujjal Saikia, Osamu Waseda, Markus Apel, Felix Arendt, Alexander Aschemann, Bernd Bayerlein, Robert Courant, Gordian Dziwis, Florian Fuchs, Ulrich Giese, Kurt Junghanns, Mohamed Kamal, Lukas Koschmieder, Sebastian Leineweber, Marc Luger, Marco Lukas, Jürgen Maas, Jana Mertens, Björn Mieller, Ludger Overmeyer, Norbert Pirch, Jan Reimann, Sebastian Schröck, Philipp Schulze, Jörg Schuster, Alexander Seidel, Oleg Shchyglo, Marek Sierka, Frank Silze, Simon Stier, Marvin Tegeler, Jörg F. Unger, Matthias Weber, Tilmann Hickel, Jörg Schaarschmidt   +37 more
wiley   +1 more source

Consolidate Overview of Ribonucleic Acid Molecular Dynamics: From Molecular Movements to Material Innovations

Advanced Engineering Materials, EarlyView.
Molecular dynamics simulations are advancing the study of ribonucleic acid (RNA) and RNA‐conjugated molecules. These developments include improvements in force fields, long‐timescale dynamics, and coarse‐grained models, addressing limitations and refining methods.
Kanchan Yadav, Iksoo Jang, Jong Bum Lee
wiley   +1 more source

High Throughput Virtual Screening with Data Level Parallelism in Multi-core Processors

, 2013
Improving the throughput of molecular docking, a computationally intensive phase of the virtual screening process, is a highly sought area of research since it has a significant weight in the drug designing process.
Prabuddha, Rahal, Ragel, Roshan, Senanayake, Upul   +2 more
core   +1 more source

Combining Network Pharmacology, Molecular Docking, Molecular Dynamics Simulation, and Experimental Validation to Uncover the Efficacy and Mechanisms of Si-Miao-Yong-An Decoction in Diabetic Wound Healing

Journal of Inflammation Research
Shujuan Zhang,1,* Yiming Shao,2,* Ranran Jin,2 Baodong Ma2 1Department of Laboratory Medicine, Zhengzhou Central Hospital Affiliated to Zhengzhou University, Zhengzhou, People’s Republic of China; 2Center of Stem Cell and Regenerative Medicine ...
Zhang S, Shao Y, Jin R, Ma B
doaj  

Removing Homocoupling Defects in Alkoxy/Alkyl‐PBTTT Enhances Polymer:Fullerene Co‐Crystal Formation and Stability

Advanced Functional Materials, EarlyView.
PBTTT‐OR‐R, a C14‐alkoxy/alkyl‐PBTTT polymer derivative, is of substantial interest for optoelectronics due to its specific fullerene intercalation behavior and enhanced charge‐transfer absorption. Comparing this polymer with (S) and without (O) homocoupling defects reveals that PBTTT‐OR‐R(O) forms stable co‐crystals with PC61BM, while PBTTT‐OR‐R(S ...
Zhen Liu, Jochen Vanderspikken, Paola Mantegazza, Stefania Moro, Mouna Hamid, Sigurd Mertens, Niko Van den Brande, Laurence Lutsen, Vincent Lemaur, David Beljonne, Giovanni Costantini, Koen Vandewal, Bruno Van Mele, Wouter Maes, Bart Goderis   +14 more
wiley   +1 more source

Evaluation of QSAR and ligand enzyme docking for the identification of ABCB1 substrates [PDF]

, 2013
P-glycoprotein (P-gp) is an efflux pump that belongs to ATP-binding cassette (ABC) transporter family embedded in the membrane bilayer. P-gp is a polyspecific protein that has demonstrated its function as a transporter of hydrophobic drugs as well as ...
Ghafourian, T., Ojo, O., Osho, V., Sharifi, M.   +3 more
core  

Time‐Controlled Dual Targeting to Program Systemic and Intercellular Transfer of Therapeutic Effects

Advanced Functional Materials, EarlyView.
Aspirin‐liposomes loaded onto monocytes enable inflammation‐triggered targeting and efficient hand‐over of aspirin to inflamed cells. Monocytes uptake a significant portion of aspirin‐liposomes, prolonging therapeutic action. This approach enhances anti‐inflammatory effects through intercellular transfer, demonstrating a translational strategy for ...
Seung Eun Yu, Jueun Kim, Dae‐Hyun Kim, Sewoom Baek, Suji Park, Seyong Chung, Hak‐Joon Sung   +6 more
wiley   +1 more source