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Hydrogen Bonded Network Structures Constructed from Molecular Hosts
Molecular hosts are molecules that show intrinsic inclusion behaviour, usually involving guest molecules occupying cavities within the molecular...
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DeepSAT: Learning Molecular Structures from Nuclear Magnetic Resonance Data
The identification of molecular structure is essential for understanding chemical diversity and for develo** drug leads from small molecules....
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YoDe-Segmentation: automated noise-free retrieval of molecular structures from scientific publications
In chemistry-related disciplines, a vast repository of molecular structural data has been documented in scientific publications but remains...
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Variational autoencoder-based chemical latent space for large molecular structures with 3D complexity
The structural diversity of chemical libraries, which are systematic collections of compounds that have potential to bind to biomolecules, can be...
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Continuous symmetry and chirality measures: approximate algorithms for large molecular structures
Quantifying imperfect symmetry of molecules can help explore the sources, roles and extent of structural distortion. Based on the established...
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Effects of Molecular Crowding on Structures and Functions of Nucleic Acids
More than half a century has passed since Francis Crick proposed the concept of “Central Dogma” and a sequence hypothesis, which are the fundamental...
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Molecular and Crystal Structures of Pyrrolo[3,2-b]lup-20(29)-ene-28-Carbonitrile
AbstractMolecular and crystal structures of pyrrolo[3,2-b]lup-20(29)-ene-28-carbonitrile are determined. At 100 K single crystals of the C 32 H 46 N 2 ...
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Exploring DrugCentral: from molecular structures to clinical effects
DrugCentral, accessible at https://drugcentral.org , is an open-access online drug information repository. It covers over 4950 drugs, incorporating...
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Effects of Molecular Crowding on Structures and Functions of Nucleic Acids
More than half a century has passed since Francis Crick proposed the concept of “Central Dogma” and a sequence hypothesis, which are the fundamental...
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Geochemical Significance of the Molecular and Supramolecular Structures of Asphaltenes (A Review)
AbstractThis is a retrospective review of existing knowledge and major research areas related to the structure of asphaltenes and their applicability...
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Molecular and supramolecular structures of new 5-phenyl-1H-pyrrol-2-carbonyl azide
Using X-ray diffraction, IR spectroscopy, and quantum chemistry [B3LYP/6–311 + + G**, AIM], the molecular and supramolecular structures and...
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Effects of Electron Donating Ability of Substituents and Molecular Conjugation on the Electronic Structures of Organic Radicals
The geometries and electronic structures of a series of electron donor-acceptor radical molecules have been studied theoretically. The computational...
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Molecular structures, chemical descriptors, and pancreatic lipase (1LPB) inhibition by natural products: a DFT investigation and molecular docking prediction
Density functional theory (DFT) calculations and molecular docking have been carried out on natural products containing eugenol, gingerol, ascorbic...
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Molecular and Electronic Structures of Biologically Relevant Alkali and Alkali Earth Metal Mandelate Complexes in Aqueous Solution: Insights from Density Functional Theory
AbstractThe optimized geometries of mandelate complexes of biologically important alkali (Na + , K + ) and alkali earth (Mg 2+ , Ca 2+ ) metal ions in...
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Impact of Carbon Chain Structures in the Backbone on the Flexibility of Modified Polyarylene Sulfide Resins: Molecular Dynamics Simulations and Mesoscopic Analysis
In the domain of high-performance engineering polymers, the enhancement of mechanical flexibility in poly(phenylene sulfide) ( PPS ) resins has long...
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Global analysis of the energy landscapes of molecular crystal structures by applying the threshold algorithm
Polymorphism in molecular crystals has important consequences for the control of materials properties and our understanding of crystallization....
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The geometrical isomer effect on the structures and photophysical properties of small molecular fluorophores
For the purpose of investigating the geometrical isomer effect on building small organic fluorophores, two geometrical isomers with unsymmetrical...
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Fraction of Free Volume in Defective Structures of Butadiene and Acrylonitrile Copolymers and Absorption of Low Molecular Compounds
AbstractThe correlation between the amount of sorbed solvents of different polarities, structures, and specific molar volumes ( n -heptane, methyl...
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First molecular complexes of Cr(III) with 2,6-diacetylpyridine-bis(thiosemicarbazone): synthesis and crystal structures
The first molecular complexes of Cr(III) with chelating 2,6-diacetylpyridine-bis(thiosemicarbazone) Schiff-base ligand (H 2 daptsc), [Cr(Hdaptsc)(H 2 O) 1.4...
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Molecular Knots
Knots are fascinating non-trivial topological entities. They are not only present in art and history but in many scientific fields as well, from...