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Replication Data for Omega-3 DHA as a Blank Canvas: A Molecular Approximation...
This dataset brings together computational models and simulation results that explore how lipid-based molecules affect the human LGR6 receptor, a G protein-coupled receptor... -
Insights into water permeation through hBN nanocapillaries by ab initio machi...
Water permeation between stacked layers of hBN sheets forming 2D nanochannels is investigated using large-scale ab initio-quality molecular dynamics simulations. A... -
3D ordering at the liquid–solid polar interface of nanowires
The nature of the liquid–solid interface determines the characteristics of a variety of physical phenomena, including catalysis, electrochemistry, lubrication, and crystal... -
Replication Data for First-principles Simulations of the Fluorescence Modulat...
This dataset contains simulation results and analyses related to the fluorescence modulation of a COX-2 specific fluorogenic probe. METHODOLOGICAL INFORMATION (1) Description of...
