Results 211 to 220 of about 393,404 (281)

QSPR modelling of PPI drugs using hybrid topological indices. [PDF]

Front Chem
Monisha L, Jayagopal R.
europepmc   +1 more source

Symmetry‐Imposed Selection Rules for Excitations of Nontrivial Plasmonic Topologies

Advanced Science, EarlyView.
A unified group‐theory selection rule governs the excitation of vectorial nearfield topologies across three plasmonic spin states. Derived from first principles, it predicts spin–orbit vortex splitting and multidimensional nested vortices, confirmed by phase‐resolved in situ measurements.
Jie Yang, Pengyi Feng, Fei Han, Weijin Chen, Zhongwei Jin, Jincheng Ni, Yuanjie Yang, Anxue Zhang, Guy A. E. Vandenbosch, Niels Verellen, Ewald Janssens, Jiafu Wang, Benfeng Bai, Cheng‐Wei Qiu, Xuezhi Zheng   +14 more
wiley   +1 more source

Biochemically Constrained Multi‐Omics Integration Reveals Protein–Metabolite Dependencies Across Diseases

Advanced Science, EarlyView.
ProMetNet introduces a biologically constrained deep learning framework for proteo‐metabolomic integration by embedding Reactome‐derived pathway topology into neural networks. It captures non‐linear molecular dependencies and pathway‐level metabolic reorganization, enabling interpretable discrimination.
Minghui Zhao, Na Zhou, Ruotong Liu, Xiaofei Li, Jian Li, Fuzhong Xue, Qingzhen Hou   +6 more
wiley   +1 more source

Interpretable QSPR Modeling of Bipolar Disorder Drugs Using Topological Indices and Machine Learning Regression. [PDF]

ACS Omega
Çolakoğlu Ö, Benjamin AJ.
europepmc   +1 more source

Sticker Valence Governs Chain Collapse and Liquid‐Liquid Phase Separation in Peptide‐Inspired Associative Polymers

Advanced Science, EarlyView.
Peptide‐inspired associative polymers with arginine‐like guanidinium stickers and lysine‐like ammonium spacers undergo chain collapse and liquid‐liquid phase separation induced by reversible sticker associations. Sticker valence and tunable association strength jointly control the phase behavior, chain conformation, and interfacial cohesion of these ...
Seung‐Hwan Oh, Jinhoon Lee, Seunghyun Lee, Raehyun Jung, Sangyeop Lee, Su‐Mi Hur, Dong Woog Lee, Soo‐Hyung Choi   +7 more
wiley   +1 more source

QSPR modeling of physicochemical properties of SSRI and SNRI antidepressants using advanced molecular graph descriptors. [PDF]

Sci Rep
Kabeer A, Mufti ZS, Almehizia AA, Assiri AA, Ganati GA.   +4 more
europepmc   +1 more source

Regulating Cells Fate and Function to Facilitate Bone Regeneration via Designing Programmable Bio‐Interactive Materials

Advanced Science, EarlyView.
This article aims to elucidate the biological mechanisms of bone repair and the evolution of material design, highlighting key cellular and molecular processes. It further proposes strategies and prospects for programmable bio‐interactive materials, which enable precisely guided bone tissue regeneration by dynamically regulating cell behavior and the ...
Qingrui Fan, Fuming Cao, Junqiang Mao, Pengbin Yin, Licheng Zhang, Jianjun Wang, Peifu Tang   +6 more
wiley   +1 more source

Topological indices and QSPR analysis of drug molecules from different therapeutic classes. [PDF]

Sci Rep
Mufti ZS, Rubab UE, Alharthi AM, Ganati GA.   +3 more
europepmc   +1 more source

Metasurface‐Enabled Helical Wavefront Fingerprint Metrology for Quantitative Retrieval of Liquid Optical Constants

Advanced Science, EarlyView.
A metasurface‐enabled helical wavefront fingerprint (MHWF) paradigm is proposed for quantitative and specific retrieval of a liquid medium's refractive index and extinction coefficient. The liquid's complex dielectric response governs the wavefront evolution of the metasurface‐generated focused vortex beam, forming a distinctive three‐dimensional ...
Yuting Zhou, Hongliang Li, Simeng Li, Feiyu Jiao, Yansong Du, Jin Tae Kim, Sang‐Shin Lee, Duk‐Yong Choi, Fei Ding, Xuechao Yu, Xun Guan   +10 more
wiley   +1 more source

Toward Material‐Specific Peptides From in Silico Guided Peptide Engineering to Target PET in the Presence of PS

Advanced Science, EarlyView.
This work presents a computational–experimental strategy to engineer material‐binding peptides toward polymer specificity. Molecular dynamics simulations identified residues driving polystyrene binding, enabling targeted substitutions that greatly reduced polystyrene affinity while preserving PET binding.
Julian Luka, Marian Bienstein, Jonas Berger, Ulrich Schwaneberg   +3 more
wiley   +1 more source