Results 121 to 130 of about 4,458,384 (285)

Remote Activation of Wnt Signaling and Cell Proliferation by E‐Cadherin Magnetomechanical Stimulation

Advanced Functional Materials, EarlyView.
A pioneering magnetogenetic toolkit enables non‐invasive, precise spatiotemporal modulation of intracellular Wnt/β‐catenin signaling. Functionalized magnetic nanoparticles (MNPs@E/EC15) target cellular E‐cadherins to generate localized magnetomechanical forces under low‐intensity magnetic fields.
Christian Castro‐Hinojosa, Pablo Martínez‐Vicente, Lucía G. Recaredo, Susel Del Sol‐Fernández, Pilar Gomollón‐Zueco, Yilian Fernández‐Afonso, Raluca M. Fratila, María Moros   +7 more
wiley   +1 more source

Foundations of Quantum-π in Molecular Systems: A Fundamental Descriptor of Delocalization, Electronic Structure, and Molecular Stability

This work introduces quantum-π (π_eff), a new emergent constant for molecular systems that quantifies electron delocalization, nodal topology, and orbital energy spacing. Unlike the classical geometric π, π_eff arises directly from quantum-mechanical structure and serves as a predictive descriptor of aromaticity, stability, and reactivity across ...
openaire   +2 more sources

Quantitative relationships between structure and physicochemical properties of natural amino acids using topological and quantum-chemical molecular descriptors

, 2014
1324-1331Nineteen physicochemical properties of natural amino acids are correlated by combination of a large number of molecular descriptors considering simple connectivity of atoms, their topological orientations in two dimensions and quantum ...
Sahoo, S, Mishra, B K, Kuanar, M, Patel, S   +3 more
core  

Emergence of a Hexagonal Fe2S2 Single Layer Without a Bulk Counterpart via Phase Transformation

Advanced Functional Materials, EarlyView.
Upon annealing, single‐layer Mackinawite iron sulfide transforms into a previously unknown hexagonal Fe2S2${\rm Fe}_2{\rm S}_2$ phase with β$\beta$‐CuI structure. STM, LEED, and first‐principles calculations identify the structure and show that electronic correlations and magnetic order are important for its stability.
Affan Safeer, Wejdan Beida, Felix Oberbauer, Nicolae Atodiresei, Gustav Bihlmayer, Max Wolfertz, Chiara Schlichte, Wouter Jolie, Stefan Blügel, Jeison Fischer, Thomas Michely   +10 more
wiley   +1 more source

Evaluation of Potential Inhibitors of Zika Virus Envelope Protein Through Molecular Docking and Molecular Dynamics Simulation

Virus Research
Zika virus (ZIKV) infection remains a global health threat with no approved antivirals or vaccines to date, creating an urgent need for therapeutics targeting ZIKV. The viral envelope (E) protein is critical for host cell entry and represents a validated
Jehad Zuhair Tayyeb, Maria Karolaynne da Silva, Aamal A. Al-Mutairi, Hanan M. Alharbi, Alaa A. Khojah, Imren Bayıl, Abdullah Yahya Abdullah Alzahrani, Zsolt Tóth, Jonas Ivan Nobre Oliveira, Magdi E.A. Zaki   +9 more
doaj   +1 more source

Proximity‐Tuned Magnetic and Transport Anomalies in All‐Epitaxial Fe5−xGeTe2/WSe2 Van der Waals Heterostructures

Advanced Functional Materials, EarlyView.
All‐epitaxial and scalable ferromagnetic/non‐magnetic Fe5−xGeTe2/WSe2 van der Waals (vdW) heterostructures exhibiting room‐temperature magnetism and perpendicular magnetic anisotropy (PMA) are realized. The system displays proximity‐tuned magnetic anisotropy, thickness‐dependent unconventional Hall effects, and temperature‐dependent sign reversal of ...
Hua Lv, Tauqir Shinwari, Kacho Imtiyaz Ali Khan, Jens Herfort, Chen Chen, Joan M. Redwing, Mehak Loyal, Gerhard Jakob, Mathias Kläui, Achim Trampert, Bernat Mundet, Belén Ballesteros, Manfred Ramsteiner, Roman Engel‐Herbert, Michael Hanke, João Marcelo J. Lopes   +15 more
wiley   +1 more source

Exceptional Electro‐Optic Coefficient Unlocked via Polarization Swaying in KNbO3 Thin Films

Advanced Functional Materials, EarlyView.
We present the largest reported electro‐optic response in any material to date, guided by a new design principle that exploits ultralow coercive field polarization swaying enabled by low‐symmetry ferroelectric phases in monoclinic KNbO3 thin films for energy‐efficient classical and quantum photonic integrated circuits. ABSTRACT The electro‐optic effect
Sankalpa Hazra, Aiden Ross, Brynn Brower, Tobias Schwaigert, Ian Reed Philippi, Albert Suceava, Himirkanti Sarkar, Muhammed Aminul Haque Chowdhury, Suchismita Sarker, Darrell G. Schlom, Long‐Qing Chen, Venkatraman Gopalan   +11 more
wiley   +1 more source

CalVSP: a program for analyzing the molecular surface areas, volumes, and polar surface areas

Journal of Cheminformatics
The molecular volume, surface area, and polar molecular surface area are important descriptors for characterizing and predicting the molecular properties of lead compounds.
Yuzhu Li, Daiju Yang, Qingyi Shi, Weidong Zhang, Qingyan Sun   +4 more
doaj   +1 more source

Dispersion, Polar, and Hydrogen-Bonding Contributions to Solvation Free Energies

Liquids
A new method is presented for the estimation of contributions to solvation free energy from dispersion, polar, and hydrogen-bonding (HB) intermolecular interactions.
William E. Acree, Costas Panayiotou
doaj   +1 more source

Variational Quantum Regression for Binding Affinity Prediction: A Hybrid Quantum-Classical Framework with Explainable Molecular Descriptors

Predicting drug-target binding affinity with limited training data remains a central challenge in computational drug discovery. We introduce a hybrid quantum-classical framework combining molecular descriptors with variational quantum circuits for interpretable binding affinity prediction.
openaire   +1 more source