Results 131 to 140 of about 394,778 (346)

Structure-based virtual screening for TRPM8 modulators

Frontiers in Drug Discovery
Transient receptor potential melastatin 8 (TRPM8) is an emerging therapeutic target, yet the performance of available structural models for docking and optimal docking protocols for virtual screening (VS) remains unclear.
Nivya James, Pedro J. Ballester
doaj   +1 more source

Implicit Ligand Theory: Rigorous Binding Free Energies and Thermodynamic Expectations from Molecular Docking

, 2012
A rigorous formalism for estimating noncovalent binding free energies and thermodynamic expectations from calculations in which receptor configurations are sampled independently from the ligand is derived.
Minh, David D. L.
core   +1 more source

Artificial Intelligence‐Assisted Workflow for Transmission Electron Microscopy: From Data Analysis Automation to Materials Knowledge Unveiling

Advanced Materials, EarlyView.
AI‐Assisted Workflow for (Scanning) Transmission Electron Microscopy: From Data Analysis Automation to Materials Knowledge Unveiling. Abstract (Scanning) transmission electron microscopy ((S)TEM) has significantly advanced materials science but faces challenges in correlating precise atomic structure information with the functional properties of ...
Marc Botifoll, Ivan Pinto‐Huguet, Enzo Rotunno, Thomas Galvani, Catalina Coll, Payam Habibzadeh Kavkani, Maria Chiara Spadaro, Yann‐Michel Niquet, Martin Børstad Eriksen, Sara Martí‐Sánchez, Georgios Katsaros, Giordano Scappucci, Peter Krogstrup, Giovanni Isella, Andreu Cabot, Gonzalo Merino, Pablo Ordejón, Stephan Roche, Vincenzo Grillo, Jordi Arbiol   +19 more
wiley   +1 more source

Influences on participation in a community‐based colorectal neoplasia screening program by virtual colonoscopy in Australia

Australian and New Zealand Journal of Public Health, 2004
Objective: To determine the effect of certain personal and health behaviour characteristics on participation in a community‐based colorectal neoplasia (CRN) screening program using virtual colonoscopy.
Geoffrey M. Forbes, Lin Fritschi, Richard M. Mendelson, Noellene M. Foster, John T. Edwards   +4 more
doaj   +1 more source

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

MOLA: a tool for automation of parallel virtual docking using AutoDock Vina in a heterogeneous set of computer clusters [PDF]

, 2009
The use of molecular docking lo search large databases of compounds for possible ligands of a protein receptor is usually termed virtual screening and has been successfully applied in several therapeutic programs at the lead discovery stage.
Abreu, Rui M.V., Ferreira, Isabel C.F.R., Froufe, Hugo J.C., Queiroz, Maria João R.P.   +3 more
core  

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

A Self‐Healing Magnetoelectric Sensor with Pain Sensing for Underwater Soft Electronics

Advanced Materials, EarlyView.
This study introduces a self‐healing magnetoelectric sensory system designed for amphibious soft electronics. By utilizing liquid‐metal conductors and self‐healing elastomers, the system enables autonomous recovery from mechanical damage. Its multilayered architecture features dual self‐powered proximity and tactile sensing alongside pain sensing in ...
Xuan Zhang, Jinrun Zhou, Pengyu Chen, Xuchen Wang, Eddy Yi Ler Pang, Bin Su, Yu Jun Tan   +6 more
wiley   +1 more source

Mechanically Spatio‐Chimeric Fibrin Assembly Enables Vascular‐Integrated Muscle Reconstruction for Volumetric Muscle Loss Repair

Advanced Materials, EarlyView.
SPARC (spatio‐chimeric, plasma‐based, anisotropic, and shear‐responsive construct) that integrates myogenic and vascular microenvironments within a single construct. The dual‐modulus matrix directs aligned myotube formation and endothelial network development, enabling a vascularized muscle implant that seamlessly anastomoses with host tissue and ...
Su Hyun Jung, Minjun Kim, Da‐Yoon Kim, Min Kyu Kim, Sieun Lee, Yoonhee Jin, Joo H. Kang   +6 more
wiley   +1 more source

Recent Progress in the Phase‐Controlled Synthesis of Ruthenium Nanocrystals for Catalytic Applications

Advanced Materials, EarlyView.
Template effect and kinetic control enable crystal‐phase engineering of Ru nanocrystals, granting access to either metastable fcc‐Ru or stable hcp‐Ru with distinct surface structures, thermal stabilities, and catalytic behaviors. Moreover, the hcp‐Ru can further serve as an epitaxial template to direct Pd and Rh nanocrystals into the metastable hcp ...
Jianlong He, Zhiqi Wang, Jiaqi Guan, Younan Xia   +3 more
wiley   +1 more source