Results 241 to 250 of about 452,634 (352)

AutoDock Gateway for Molecular Docking Simulations in Cloud Systems [PDF]

, 2017
Farkas, Zoltán, Kacsuk, Péter, Kiss, T, Borsody, P, Hajnal, Ákos, Balaskó, Ákos, Karóczkai, Krisztián   +6 more
openaire   +2 more sources

Applied Artificial Intelligence in Materials Science and Material Design

Advanced Intelligent Systems, EarlyView.
AI‐driven methods are transforming materials science by accelerating material discovery, design, and analysis, leveraging large datasets to enhance predictive modeling and streamline experimental techniques. This review highlights advancements in AI applications across spectroscopy, microscopy, and molecular design, enabling efficient material ...
Emigdio Chávez‐Angel, Martin Børstad Eriksen, Alejandro Castro‐Alvarez, Jose H. Garcia, Marc Botifoll, Oscar Avalos‐Ovando, Jordi Arbiol, Aitor Mugarza   +7 more
wiley   +1 more source

Simulation binding between nucleoli and cationic peptides, inducing tumor cell apoptosis, by molecular docking [PDF]

, 2018
А. А. Лушникова, Aleksandra V Kostarev, Anastasia V Onyan, Sergey Andreev   +3 more
openalex   +1 more source

Enantioselective synthesis, characterization, molecular docking simulation and ADMET profiling of α-alkylated carbonyl compounds as antimicrobial agents. [PDF]

Sci Rep
Noser AA, Ezzat M, Mahmoud SG, Selim AI, Salem MM.   +4 more
europepmc   +1 more source

Meso-Substituted Thiazole Orange for Selective Fluorescence Detection to G-Quadruplex DNA and Molecular Docking Simulation. [PDF]

ACS Omega, 2020
Guan L, Zhao J, Sun W, Deng W, Wang L.
europepmc   +1 more source

Yunweiling alleviates functional constipation: integrating network pharmacology and experimental study

Animal Models and Experimental Medicine, EarlyView.
In a study combining network pharmacological analysis and experimental verification, yunweiling has been shown improve functional constipation by inhibiting the PI3K‐Akt‐p53 signaling pathway and reducing the expression of TP53. Abstract Background This study investigated the impacts and mechanisms of yunweiling in the management of Functional ...
Peng Zhang, Wei Li, Weiwen Zheng, Jinwen Liu, Nuonan She, Xia Chen, Weibo Wen   +6 more
wiley   +1 more source

Pangenome Analysis of the Plant Pathogen Pseudomonas syringae Reveals Unique Natural Products for Niche Adaptation

Angewandte Chemie, EarlyView.
A pangenome analysis of the plant pathogen Pseudomonas syringae reveals two novel natural product families that facilitate niche adaptation. Comprehensive genomic and chemical analyses uncover unique biosynthetic gene clusters linked to host specificity and environmental fitness.
Shuaibing Zhang, Ying Huang, Raed Nachawati, Philipp Huber, Grit Walther, Lucas Gregor, Ivan Vilotijević, Pierre Stallforth   +7 more
wiley   +2 more sources

Binding mode analyses of NAP derivatives as mu opioid receptor selective ligands through docking studies and molecular dynamics simulation

, 2017
Huiqun Wang, Saheem A. Zaidi, Yan Zhang
openalex   +2 more sources

Versatile properties of Opuntia ficus-indica (L.) Mill. flowers: In vitro exploration of antioxidant, antimicrobial, and anticancer activities, network pharmacology analysis, and In-silico molecular docking simulation. [PDF]

PLoS One
Mwaheb MA, Reda NM, El-Wetidy MS, Sheded AH, Al-Otibi F, Al-Hamoud GA, Said MA, Aidy EA.   +7 more
europepmc   +1 more source

Astaxanthin ameliorates benzalkonium chloride–induced dry eye disease through suppressing inflammation and oxidative stress via Keap1‐Nrf2/HO‐1 signaling pathways

Animal Models and Experimental Medicine, EarlyView.
The flowchart of this research. Abstract Background Dry eye disease (DED) predominantly results from elevated tear film osmolarity, which can not only cause ocular inconvenience but may lead to visual impairments, severely compromising patient well‐being and exerting substantial economic burdens as well.
Ziyu Liu, Yaqiong Li, Jiayu Bao, Siyuan Li, Ya Wen, Peng Zhang, Jun Feng, Yinghui Wang, Lei Tian, Ying Jie   +9 more
wiley   +1 more source