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Subject : molecule

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Novel Physics-Based Ensemble Modeling Approach That Utilizes 3D Molecular Conformation and Packing to Access Aqueous Thermodynamic Solubility: A Case Study of Orally Available Bromodomain and Extraterminal Domain Inhibitor Lead Optimization Series

Authors : Alessandra Mattei; Rajni Miglani Bhardwaj; Ahmad Y. Sheikh

Subjects: Aqueous solution; 010304 chemical physics; Ensemble forecasting

Source: Journal of chemical information and modeling. 61(3)

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Different molecular conformation and packing determining mechanochromism and room-temperature phosphorescence

Authors : Jinfeng Wang; Heping Shi; Aisen Li

Subjects: Diffraction; Materials science; Carbazole

Source: Science China Materials. 64:2813-2823

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Reversible mechanical control of molecular conformation

Authors : Andrew J. Bissette

Subjects: Stimulus (psychology); lcsh:Chemistry; lcsh:QD1-999

Source: Communications Chemistry, Vol 3, Iss 1, Pp 1-2 (2020)

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Cyclophane Molecules Exhibiting Thermally Activated Delayed Fluorescence: Linking Donor Units to Influence Molecular Conformation

Authors : Andrei S. Batsanov; Jonathan S. Ward; Mark A. Fox

Subjects: 010405 organic chemistry; Stereochemistry; Organic Chemistry

Source: Journal of organic chemistry, 2021, Vol.86(1), pp.429-445 [Peer Reviewed Journal]

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Direct numerical simulation of flexible molecules and data-driven molecular conformation

Authors : Francisco Chinesta; Amine Ammar;

Subjects: Work (thermodynamics); Matériaux [Sciences de l'ingénieur]; Materials science

Source: Comptes Rendus MécaniqueComptes Rendus Mécanique, Elsevier, 2019, 347 (11), pp.743-753. ⟨10.1016/j.crme.2019.11.001⟩

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Synthonic Modeling of Quercetin and Its Hydrates: Explaining Crystallization Behavior in Terms of Molecular Conformation and Crystal Packing

Authors : Panayiotis Klitou; Elena Simone; Ian Rosbottom

Subjects: 010405 organic chemistry; Hydrogen bond; Chemistry

Source: Crystal Growth & Design. 19:4774-4783

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Structural characterisation of molecular conformation and the incorporation of adatoms in an on-surface Ullmann-type reaction

Authors : Robert G. Jones; David A. Duncan; Neil R. Champness

Subjects: Materials science; 02 engineering and technology; 010402 general chemistry

Source: Communications Chemistry, Vol 3, Iss 1, Pp 1-8 (2020)

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The molecular conformation of silk fibroin regulates osteogenic cell behavior by modulating the stability of the adsorbed protein-material interface

Authors : Lili Chen; John A. Jansen; Jing Mao

Subjects: 0301 basic medicine; Histology; Physiology

Source: Bone ResearchBone Research, 9, 1Bone Research, 9Bone Research, Vol 9, Iss 1, Pp 1-12 (2021)

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Organic polymorphs based on an AEE-active tetraphenylethene salicylaldehyde Schiff-base derivative: the effect of molecular conformation on luminescence properties

Authors : Chunshuang Liang

Subjects: chemistry.chemical_compound; Crystallography; Schiff base

Source: RSC advances. 10(48)

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Polymorphism in porphyrin monolayers: the relation between adsorption configuration and molecular conformation

Authors : Maxwell J. Crossley; Jeffrey R. Reimers; Duncan den Boer

Subjects: Porphyrins; Molecular Conformation; General Physics and Astronomy

Source: PCCP Physical Chemistry Chemical Physics, 15, 12451-12458PCCP Physical Chemistry Chemical Physics, 15, pp. 12451-12458Physical Chemistry Chemical Physics

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