Results 201 to 210 of about 9,130,676 (246)

Virtual screening of human pancreatic lipase inhibitors using an integrated transfer learning and molecular dynamics simulation. [PDF]

Bioinformation
Tamilselvan C, Lakshmi BS.
europepmc   +1 more source

When Poor Exciton Dissociation Limits Photocurrents in Organic Solar Cells: Why Low Offset Non‐Fullerene Acceptor Blends Can't Be Efficient

Advanced Materials, EarlyView.
The energetic offset between the donor and the acceptor components in organic photoactive layers is central to the tradeoff between photovoltage and photocurrent losses. This Perspective covers the most important issues surrounding this topic in non‐fullerene acceptor blends, from the difficulty of accurately determining state energies and driving ...
Dieter Neher, Manasi Pranav
wiley   +1 more source

Atomic-Scale Mechanisms of Ultrasonic-Assisted Ultra-Precision Cutting of W-Mo70 Alloy: Experimental Benchmarking and Molecular Dynamics Simulation. [PDF]

Micromachines (Basel)
Min Y, Li Z, Jin G.
europepmc   +1 more source

Organic Materials of Tomorrow: Horizons of Artificial Intelligence

Advanced Materials, EarlyView.
This review examines machine learning techniques accelerating the discovery of organic semiconductors by linking molecular structure to properties. Key methods include graph neural networks, generative models, and active learning. Applications to organic photovoltaics demonstrate practical impact.
Harold Mena, J. Terence Blaskovits, Kun‐Han Lin, Denis Andrienko   +3 more
wiley   +1 more source

Molecular dynamics simulation of thermal activation of human TRPV1. [PDF]

Mol Biol Res Commun
Bermudes-Contreras JD, Arratia-Cortés LM, Ramírez-Moreno ME, Zamora-López B, López-Camarillo C, Marchat LA, Zamorano-Carrillo A.   +6 more
europepmc   +1 more source

Measuring the Hall Effect in Hysteretic Materials

Advanced Materials, EarlyView.
The authors highlight common pitfalls in measuring the Hall effect: in hysteretic magnets, improper data processing can create signals that look exotic but are not real. This Perspective explains the origin of these artifacts and presents practical measurement strategies that help researchers identify reliable Hall responses in complex magnetic ...
Jaime M. Moya, Anthony Voyemant, Sudipta Chatterjee, Scott B. Lee, Grigorii Skorupskii, Connor J. Pollak, Leslie M. Schoop   +6 more
wiley   +1 more source

Insights into human TLR9 structural dynamics and recognition of pathogen-associated CpG DNA using molecular dynamics simulation. [PDF]

iScience
Sasidharan S, Gosu V, Shin D.
europepmc   +1 more source

Why Is the Mechanism Underlying the Chiral‐Induced Selectivity Effect Still Challenging?

Advanced Materials, EarlyView.
The chiral‐induced spin selectivity (CISS) effect is observed in many experimental configurations and for different materials. However, there are theoretical challenges in attempting to explain those results. A qualitative framework for explaining all the results is presented.
Ron Naaman, Yossi Paltiel
wiley   +1 more source

Identification of Antileukemic Compound From Ginger by Integrating UHPLC-MS, Network Pharmacology, Molecular Docking, Molecular Dynamics Simulation, and In Vitro and In Vivo Experimental Validation. [PDF]

Food Sci Nutr
Huang M, Liu J, Zeng K, Xu L, Liu Y, Xie L, Shi M, Zeng Y, Liu W, Guo L.   +9 more
europepmc   +1 more source

Rethinking Charge Transport and Recombination in Donor‐Diluted Organic Solar Cells

Advanced Materials, EarlyView.
Organic solar cells with 1–45% PM6 content in Y12 were studied to link structure and charge dynamics to performance. The conductivity follows a 3D percolation model without a sharp threshold. Donor dilution preserves the photogeneration yield, but limits the fill factor due to transport resistance losses.
Chen Wang, Christopher Wöpke, Toni Seiler, Jared Faisst, Mathias List, Meike Kuhn, Bekcy Joseph, Alexander Ehm, Dietrich R. T. Zahn, Yana Vaynzof, Eva M. Herzig, Roderick C. I. Mackenzie, Uli Würfel, Maria Saladina, Carsten Deibel   +14 more
wiley   +1 more source