Results 191 to 200 of about 2,926,121 (366)

Nanocrystalline Cellulose from the Solitary Tunicate Phallusia Mammillata, a Valuable Nanocellulose Precursor

Advanced Sustainable Systems, EarlyView.
This study explores the potential of locally harvested Phallusia mammillata, a tunicate usually discarded as waste from mussles farming as a viable source for producing various high‐grade cellulose derivatives in the form of nanofibrils (NFC) and nanocrystals (CNC). Abstract Ascidians are ubiquitous filter‐feeding marine invertebrates, the only animals
Andrea Riccioni, Alessia Famengo, Naida El Habra, Loriano Ballarin, Lucia Manni, Annj Zamuner, Elisabetta Schievano   +6 more
wiley   +1 more source

Investigating the Potential Mechanism of Huazhi Rougan Granules Against Alcoholic Liver Disease by Network Pharmacology and Experiment

World Journal of Traditional Chinese Medicine
Objective: Huazhi Rougan granules (HRGs) are a promising drug to improve alcoholic liver disease (ALD), but its mechanism remains unclear. Materials and Methods: Network pharmacology, molecular docking, and animal experiments were used to reveal the ...
Ying-Ying Tan, Ying-Ying Liu, Yi-Yan Zhai, Yi-Xuan Wang, Zhi-Shan Wu, Antony Stalin, Guo-Liang Cheng, Bing Li, Chao Wu, Zhi-Hong Huang, Shan Lu, Xiao-Tian Fan, Zheng Zhao, Jia-Rui Wu   +13 more
doaj   +1 more source

Re-Dock: Towards Flexible and Realistic Molecular Docking with Diffusion Bridge [PDF]

arXiv
Accurate prediction of protein-ligand binding structures, a task known as molecular docking is crucial for drug design but remains challenging. While deep learning has shown promise, existing methods often depend on holo-protein structures (docked, and not accessible in realistic tasks) or neglect pocket sidechain conformations, leading to limited ...
arxiv  

Clinically Relevant Metallic Nanoparticles in Tuberculosis Diagnosis and Therapy

Advanced Therapeutics, Volume 8, Issue 4, April 2025.
Tuberculosis (TB) remains a global health challenge, with drug‐resistant strains exacerbating the issue. Metallic nanoparticles (MNPs) show promise in TB diagnosis as sensor probes and in combination therapy with antimycobacterial drugs, requiring further pre‐clinical and clinical research for clinical translation.
Christianah Aarinola Akinnawo, Admire Dube   +1 more
wiley   +1 more source

Deep Confident Steps to New Pockets: Strategies for Docking Generalization [PDF]

International Conference on Learning Representations 2024
Accurate blind docking has the potential to lead to new biological breakthroughs, but for this promise to be realized, docking methods must generalize well across the proteome. Existing benchmarks, however, fail to rigorously assess generalizability. Therefore, we develop DockGen, a new benchmark based on the ligand-binding domains of proteins, and we ...
arxiv  

Density of States and Binding Energy Informatics for Exploring Early Disease Detection in MOF‐Metal Oxide Chemiresistive Sensors

Advanced Theory and Simulations, Volume 8, Issue 5, May 2025.
Binding energy and electronic structure calculations are used to assess the ability of metal–organic framework (MOF)‐TiO2 composite materials to detect volatile organic compounds found in human breath. Electronic structure changes are measured by comparing density of states profiles using Wasserstein distances.
Maryam Nurhuda, Ken‐ichi Otake, Susumu Kitagawa, Daniel M. Packwood   +3 more
wiley   +1 more source

Control System Design and Experiments for Autonomous Underwater Helicopter Docking Procedure Based on Acoustic-inertial-optical Guidance [PDF]

arXiv
A control system structure for the underwater docking procedure of an Autonomous Underwater Helicopter (AUH) is proposed in this paper, which utilizes acoustic-inertial-optical guidance. Unlike conventional Autonomous Underwater Vehicles (AUVs), the maneuverability requirements for AUHs are more stringent during the docking procedure, requiring it to ...
arxiv  

Insights into the Dynamics and Binding Mechanisms of the Alkhumra Virus NS2B/NS3 Protease: A Molecular Dynamics Study

Advanced Theory and Simulations, EarlyView.
The ΔRMSF$\Delta {\rm RMSF}$ analysis reveals significant flexibility differences between free NS3 and the NS2B/NS3 complex, with notable deviations in specific regions. Key residues driving NS2B binding are identified, and the protonation state of catalytic serine affects oxyanion hole formation.
Jurica Novak, Shivananda Kandagalla, Ramesh Sistla   +2 more
wiley   +1 more source

Prediction and analysis of components and functions of Ixeris chinensis based on network pharmacology and molecular docking

Frontiers in Medicine
BackgroundIt is reported that the Ixeris chinensis has high medicinal value, but there are few reports about its potential molecular mechanism. We used a network pharmacology approach to predict the active ingredients, targets of action and possible ...
Ziwei Ni, Zhe Ma, Xiaoting Qiao, Yaqian Guo, Cailian Ruan, Cailian Ruan, Yayun Wang, Ying Yang   +7 more
doaj   +1 more source

Model Predictive Path Integral Docking of Fully Actuated Surface Vessel [PDF]

arXiv
Autonomous docking remains one of the most challenging maneuvers in marine robotics, requiring precise control and robust perception in confined spaces. This paper presents a novel approach integrating Model Predictive Path Integral(MPPI) control with real-time LiDAR-based dock detection for autonomous surface vessel docking.
arxiv