2,192 results match your criteria contributions crystal

Toward Physics-Based Solubility Computation for Pharmaceuticals to Rival Informatics.

J Chem Theory Comput 2021 May 14. Epub 2021 May 14.

EaStCHEM School of Chemistry and Biomedical Sciences Research Complex, University of St Andrews, St Andrews, Scotland KY16 9ST, U.K.

We demonstrate that physics-based calculations of intrinsic aqueous solubility can rival cheminformatics-based machine learning predictions. A proof-of-concept was developed for a physics-based approach via a sublimation thermodynamic cycle, building upon previous work that relied upon several thermodynamic approximations, notably the 2 approximation, and limited conformational sampling. Here, we apply improvements to our sublimation free-energy model with the use of crystal phonon mode calculations to capture the contributions of the vibrational modes of the crystal. Read More

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Identifying potential classification criteria for calcium pyrophosphate deposition disease (CPPD): Item generation and item reduction.

Arthritis Care Res (Hoboken) 2021 May 10. Epub 2021 May 10.

Division of Rheumatology, University of Alabama at Birmingham, Birmingham Veterans Affairs Medical Center, Birmingham, United States.

Objective: Classification criteria for calcium pyrophosphate deposition disease (CPPD) will facilitate clinical research on this common crystalline arthritis. We report on the first two phases of a four-phase process for developing CPPD classification criteria.

Methods: CPPD classification criteria development is overseen by a 12-member Steering Committee. Read More

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Formation and internal ordering of periodic microphases in colloidal models with competing interactions.

Soft Matter 2021 May 7. Epub 2021 May 7.

Institute of Physical Chemistry Polish Academy of Sciences, Kasprzaka 44/52, 01-224 Warsaw, Poland.

Theory and simulations predict that colloidal particles with short-range attractive and long-range repulsive interactions form periodic microphases if there is a proper balance between the attractive and repulsive contributions. However, the experimental identification of such structures has remained elusive to date. Using molecular dynamics simulations, we investigate the phase behaviour of a model system that stabilizes a cluster-crystal, a cylindrical and a lamellar phase at low temperatures. Read More

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2-Amino-4-(4-chloro-1-ethyl-2,2-dioxo-1-benzo[][1,2]thia-zin-3-yl)-7,7-dimethyl-5-oxo-5,6,7,8-tetra-hydro-4-chromene-3-carbo-nitrile: single-crystal X-ray diffraction study and Hirshfeld surface analysis.

Acta Crystallogr E Crystallogr Commun 2021 Mar 26;77(Pt 3):294-297. Epub 2021 Feb 26.

National University of Pharmacy, 4 Valentynivska st., Kharkiv 61168, Ukraine.

In the title compound, CHClNOS, which has potential non-steroidal anti-inflammatory activity, the benzo-thia-zine and cyclo-hexenone rings both adopt a distorted sofa conformation while the 4-pyrane ring adopts a very flattened sofa conformation. The two bicyclic fragments are skewed to each other, with the dihedral angle between their least-squares planes being 72.8 (1)°. Read More

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Crystal structure and Hirshfeld surface analysis of ()-3-hy-droxy-2-{[(3a,6,7a)-2-(4-methyl-phenyl-sulfon-yl)-2,3,3a,6,7,7a-hexa-hydro-3a,6-ep-oxy-1-isoindol-6-yl]meth-yl}isoindolin-1-one.

Acta Crystallogr E Crystallogr Commun 2021 Mar 16;77(Pt 3):260-265. Epub 2021 Feb 16.

Department of Chemistry, M.M.A.M.C (Tribhuvan University), Biratnagar, Nepal.

The title compound, CHNOS, crystallizes with two independent mol-ecules ( and ) in the asymmetric unit. In the central ring systems of both mol-ecules, the tetra-hydro-furan rings adopt envelope conformations, the pyrrolidine rings adopt a twisted-envelope conformation and the six-membered ring is in a boat conformation. In mol-ecules and , the nine-membered groups attached to the central ring system are essentially planar (r. Read More

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Crystal structure and Hirshfeld surface analysis of 2-benzyl-4,5-di-bromo-2,3,3a,4,5,6,7,7a-octa-hydro-3a,6-ep-oxy-1-isoindol-1-one.

Acta Crystallogr E Crystallogr Commun 2021 Mar 12;77(Pt 3):255-259. Epub 2021 Feb 12.

University of Dar es Salaam, Dar es Salaam University College of Education, Department of Chemistry, PO Box 2329, Dar es Salaam, Tanzania.

The title compound, CHBrNO, crystallizes with two mol-ecules in the asymmetric unit of the unit cell. In both mol-ecules, the tetra-hydro-furan rings adopt an envelope conformation with the O atom as the flap and the pyrrolidine rings adopt an envelope conformation. In the crystal, mol-ecules are linked by weak C-H⋯O hydrogen bonds, forming sheets lying parallel to the (002) plane. Read More

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Free energies of crystals computed using Einstein crystal with fixed center of mass and differing spring constants.

J Chem Phys 2021 Apr;154(16):164509

Department of Chemical and Biomolecular Engineering, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, USA.

Free energies of crystals computed using a center of mass constraint require a finite-size correction, as shown in previous work by Polson et al. [J. Chem. Read More

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Crystal structure and Hirshfeld surface analysis of -2,5-di-methyl-piperazine-1,4-diium tetra-chlorido-cobaltate(II).

Acta Crystallogr E Crystallogr Commun 2021 Apr 26;77(Pt 4):424-427. Epub 2021 Mar 26.

Université de Carthage, Faculté des Sciences de Bizerte, LR13ES08, Laboratoire de Chimie des Matériaux, 7021, Zarzouna Bizerte, Tunisia.

In the title mol-ecular salt, (CHN)[CoCl], the complete dication is generated by crystallographic inversion symmetry and the piperazine ring adopts a chair conformation with the pendant methyl groups in equatorial orientations. The complete dianion is generated by crystallographic twofold symmetry. In the crystal, the (CHN) and [CoCl] ions are linked by N-H⋯Cl and C-H⋯Cl hydrogen bonds, thereby forming a two-dimensional supra-molecular network. Read More

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Crystal structure and Hirshfeld surface analysis of a copper(II) complex containing 2-nitro-benzoate and tetra-methyl-ethylenedi-amine ligands.

Acta Crystallogr E Crystallogr Commun 2021 Apr 19;77(Pt 4):412-415. Epub 2021 Mar 19.

Department of Computer and Electronic Engineering Technology, Sana'a Community College, Sana'a, Yemen.

The reaction of copper(II) sulfatepentahydrate with 2-nitro-benzoic acid and ,,','-tetra-methyl-ethylenedi-amine (TMEDA) in basic solution produces the complex bis-(2-nitro-benzoato-κ)(,,','-tetra-methyl-ethylenedi-amine-κ,')copper(II), [Cu(CHNO)(CHN)] or [Cu(2-nitro-benzoate)(tmeda)]. Each carboxyl-ate group of the 2-nitro-benzoate ligand is coordinated by Cu atom in a monodentate fashion and two TMEDA ligand nitro-gen atoms are coordinate by the metal center, giving rise to a distorted square-planar coordination environment. In the crystal, metal complexes are linked by centrosymmetric C-H⋯O hydrogen bonds, forming ribbons a (10) ring motif. Read More

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Crystal structure, Hirshfeld surface analysis and density functional theory study of 6-methyl-2-[(5-methyl-isoxazol-3-yl)meth-yl]-1-benzimidazole.

Acta Crystallogr E Crystallogr Commun 2021 Apr 19;77(Pt 4):396-401. Epub 2021 Mar 19.

KU Leuven, Chemistry Department, Celestijnenlaan 200F box 2404, Leuven, (Heverlee), B-3001, Belgium.

In the title mol-ecule, CHNO, the isoxazole ring is inclined to the benzimidazole ring at a dihedral angle of 69.28 (14)°. In the crystal, N-H⋯N hydrogen bonds between neighboring benzimidazole rings form chains along the axis direction. Read More

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The crystal structures, Hirshfeld surface analyses and energy frameworks of 8-{1-[3-(cyclo-pent-1-en-1-yl)benz-yl]piperidin-4-yl}-2-meth-oxy-quinoline and 8-{4-[3-(cyclo-pent-1-en-1-yl)benz-yl]piperazin-1-yl}-2-meth-oxy-quinoline.

Acta Crystallogr E Crystallogr Commun 2021 Apr 9;77(Pt 4):372-377. Epub 2021 Mar 9.

Institute of Physics, University of Neuchâtel, rue Emile-Argand 11, CH-2000 Neuchâtel, Switzerland.

The title compounds, 8-{1-[3-(cyclo-pent-1-en-1-yl)benz-yl]piperidin-4-yl}-2-meth-oxy-quinoline, CHNO (), and 8-{4-[3-(cyclo-pent-1-en-1-yl)benz-yl]piperazin-1-yl}-2-meth-oxy-quinoline, CHNO (), differ only in the nature of the central six-membered ring: piperidine in and piperazine in . They are isoelectronic (CH . N) and isotypic; they both crystallize in the triclinic space group with very similar unit-cell parameters. Read More

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Crystal structure and Hirshfeld surface analysis of 3-cyano-4-hy-droxy-2-(4-methyl-phen-yl)-6-oxo--phenyl-4-(thio-phen-2-yl)cyclo-hexane-1-carbox-amide 0.04-hydrate.

Acta Crystallogr E Crystallogr Commun 2021 Apr 9;77(Pt 4):366-371. Epub 2021 Mar 9.

Department of Chemistry, Baku State University, Z. Khalilov str. 23, Az, 1148 Baku, Azerbaijan.

In the title compound, CHNOS·0.04HO, the central cyclo-hexane ring adopts a chair conformation. In the crystal, mol-ecules are linked by N-H⋯O, C-H⋯O, and C-H⋯N hydrogen bonds, forming the mol-ecular layers parallel to the plane, which inter-act by the van der Waals forces between them. Read More

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Crystal structure and Hirshfeld surface analysis of (3,3a,6a)-3-(1,3-diphenyl-1-pyrazol-4-yl)-5-(4-meth-oxy-phen-yl)-2-phenyl-3,3a,4,5,6,6a-hexa-hydro-2-pyrrolo-[3,4-][1,2]oxazole-4,6-dione.

Acta Crystallogr E Crystallogr Commun 2021 Apr 5;77(Pt 4):356-359. Epub 2021 Mar 5.

Faculty of Science, Department of Bio Chemistry, Beni Suef University, Beni Suef, Egypt.

In the title compound, CHNO, the two fused five-membered rings and their N-bound aromatic substituents form a pincer-like motif. The relative conformations about the three chiral carbon atoms are established. In the crystal, a combination of C-H⋯O and C-H⋯N hydrogen bonds and C-H⋯π(ring) inter-actions leads to the formation of layers parallel to the plane. Read More

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Crystal structure and Hirshfeld surface analysis of 4-(4-chloro-phen-yl)-5-methyl-3-{4-[(2-methyl-phen-yl)meth-oxy]phen-yl}-1,2-oxazole.

Acta Crystallogr E Crystallogr Commun 2021 Apr 5;77(Pt 4):346-350. Epub 2021 Mar 5.

Department of Physics, Faculty of Arts and Sciences, Aksaray University, 68100 Aksaray, Turkey.

In the title compound, CHClNO, the mean planes of 4-chloro-phenyl, 2-methyl-phenyl and phenyl-ene rings make dihedral angles of 62.8 (2), 65.1 (3) and 15. Read More

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Mixed Solvothermal Synthesis of T Cluster-Based Indium and Gallium Sulfides Using Versatile Ammonia or Amine Structure-Directing Agents.

Inorg Chem 2021 Apr 29. Epub 2021 Apr 29.

Tianjin Key Laboratory of Advanced Functional Porous Materials, Institute for New Energy Materials and Low-Carbon Technologies, School of Materials Science and Engineering, Tianjin University of Technology, Tianjin 300384, P. R. China.

Metal chalcogenide supertetrahedral T clusters are of current interest for their unique compositions and structures, which rely highly on the structure-directing agents. Herein, we report four novel T cluster-based indium and gallium sulfides, namely, [NH(CH)]InSH (), (NH)GaS (), [NHCHCH](NHCHCH)GaS (), and [NHCHCHOH]GaS·2NHCHCHOH (). All four compounds were solvothermally synthesized in mixed amine-ethanol solutions or deep eutectic solvent (DES), where ammonia/amine molecules play significant structure-directing roles in the speciation and crystal growth. Read More

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Autoinflammatory Features in Gouty Arthritis.

J Clin Med 2021 Apr 26;10(9). Epub 2021 Apr 26.

Rheumatology Unit, Department of Medicine-DIMED, University of Padova, 35128 Padova, Italy.

In the panorama of inflammatory arthritis, gout is the most common and studied disease. It is known that hyperuricemia and monosodium urate (MSU) crystal-induced inflammation provoke crystal deposits in joints. However, since hyperuricemia alone is not sufficient to develop gout, molecular-genetic contributions are necessary to better clinically frame the disease. Read More

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Contact resistance stability and cation mixing in a Vulcan-based LiNiCoMnO slurry for semi-solid flow batteries.

Dalton Trans 2021 Apr 28. Epub 2021 Apr 28.

Catalonia Institute for Energy Research, Jardins de les Dones de Negre 1, Sant Adrià del Besos, 08930, Spain. and Departament d'Electronica, Universitat de Barcelona, C. de Martí i Franquès 1, Barcelona, 08028, Spain.

The Semi-Solid Flow Battery (SSFB) is an interesting energy storage system (ESS) for stationary applications but, in spite of the significant work presented on this technology so far, understanding the chemical and physical factors limiting its electrochemical performance is still blurred by measurements under static conditions rather than under real operando conditions. In this study, we have used Vulcan carbon as a conductive additive to formulate LiNi1/3Co1/3Mn1/3O2 (NCM) based slurries as the catholyte to characterize electrical and electrochemical performances using a 3-electrode flow cell by electrochemical impedance spectroscopy (EIS) and galvanostatic charge/discharge (GCD), respectively. The results are correlated with post-mortem analyses of recovered slurries using Scanning Electron Microscopy (SEM), Raman spectroscopy and Rietveld refinement of the NCM crystal structure. Read More

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Transverse Transport in Two-Dimensional Relativistic Systems with Nontrivial Spin Textures.

Phys Rev Lett 2021 Apr;126(14):147203

Peter Grünberg Institut and Institute for Advanced Simulation, Forschungszentrum Jülich & JARA, D-52425 Jülich, Germany.

Using multiple scattering theory, we show that the generally accepted expression of transverse resistivity in magnetic systems that host skyrmions, given by the linear superposition of the ordinary, the anomalous, and the topological Hall effect, is incomplete and must be amended by an additional term, the "noncollinear" Hall effect (NHE). Its angular form is determined by the magnetic texture, the spin-orbit field of the electrons, and the underlying crystal structure, allowing us to disentangle the NHE from the various other Hall contributions. Its magnitude is proportional to the spin-orbit interaction strength. Read More

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Dual arginine recognition of LRRK2 phosphorylated Rab GTPases.

Biophys J 2021 May 20;120(9):1846-1855. Epub 2021 Apr 20.

Division of Newborn Medicine, Boston Children's Hospital, Boston, Massachusetts. Electronic address:

Parkinson's-disease-associated LRRK2 is a multidomain Ser/Thr kinase that phosphorylates a subset of Rab GTPases to control their effector functions. Rab GTPases are the prime regulators of membrane trafficking in eukaryotic cells. Rabs exert their biological effects by recruitment of effector proteins to subcellular compartments via their Rab-binding domain (RBD). Read More

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Structural Phase-Dependent Giant Interfacial Spin Transparency in W/CoFeB Thin-Film Heterostructures.

ACS Appl Mater Interfaces 2021 May 22;13(17):20875-20884. Epub 2021 Apr 22.

Department of Condensed Matter Physics and Material Sciences, S. N. Bose National Centre for Basic Sciences, Block JD, Sector-III, Salt Lake, Kolkata 700 106, India.

Pure spin current has transformed the research field of conventional spintronics due to its various advantages, including energy efficiency. An efficient mechanism for generation of pure spin current is spin pumping, and high effective spin-mixing conductance () and interfacial spin transparency () are essential for its higher efficiency. By employing the time-resolved magneto-optical Kerr effect technique, we report here a giant value of in substrate/W ()/CoFeB ()/SiO (2 nm) thin-film heterostructures in the beta-tungsten (β-W) phase. Read More

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A Systematic Review of Nurse-Led Antiretroviral Medication Adherence Intervention Trials: How Nurses Have Advanced the Science.

J Assoc Nurses AIDS Care 2021 May-Jun 01;32(3):347-372

Crystal Chapman Lambert, PhD, CRNP, ACRN, is an Associate Professor, School of Nursing, University of Alabama at Birmingham, Birmingham, Alabama, USA. Brooke Galland, BS, is a Master's Entry to Nursing Student, School of Nursing, Johns Hopkins University, Baltimore, Maryland, USA. Maithe Enriquez, APRN, PhD, FAAN, is a Professor, Sinclair School of Nursing, University of Missouri Health, Columbia, Missouri, USA. Nancy R. Reynolds, PhD, RN, ANP, FAAN, is a Professor, School of Nursing, Johns Hopkins University, Baltimore, Maryland, USA.

Abstract: Antiretroviral therapy (ART) is essential to achieving viral suppression and improving health and clinical outcomes in persons living with HIV. Despite the effectiveness of ART and many promising evidence-based ART adherence interventions, viral suppression rates continue to be less than optimal. Nurses play pivotal roles in HIV care management, yet their role in the development and delivery of evidence-based adherence interventions has received little attention. Read More

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Determination of the dispersion forces in the gas phase structures of ionic liquids using exclusively thermodynamic methods.

Phys Chem Chem Phys 2021 Mar 23;23(12):7398-7406. Epub 2021 Mar 23.

Universität Rostock, Institut für Chemie, Abteilung für Physikalische Chemie, Dr-Lorenz-Weg 2, 18059, Rostock, Germany.

Ionic liquids are described by a delicate balance of Coulomb interaction, hydrogen bonding and dispersion forces. Dissecting the different types of interactions from thermodynamic properties is still a challenge. Here, we show that comparison of vaporization enthalpies of tetra-alkyl-ammonium ionic liquids with bis(trifluoromethylsulfonyl)imide [NTf] anions and the related molecular liquids, trialkylamines, allows for determining dispersion interactions in the gas phase ion-pairs. Read More

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An evolutionary system of mineralogy. Part I: Stellar mineralogy (>13 to 4.6 Ga).

Am Mineral 2020 Apr;105(5):627-651

Earth and Planets Laboratory, Carnegie Institution for Science, 5251 Broad Branch Road NW, Washington, DC 20015, U.S.A.

Minerals preserve records of the physical, chemical, and biological histories of their origins and subsequent alteration, and thus provide a vivid narrative of the evolution of Earth and other worlds through billions of years of cosmic history. Mineral properties, including trace and minor elements, ratios of isotopes, solid and fluid inclusions, external morphologies, and other idiosyncratic attributes, represent information that points to specific modes of formation and subsequent environmental histories-information essential to understanding the co-evolving geosphere and biosphere. This perspective suggests an opportunity to amplify the existing system of mineral classification, by which minerals are defined solely on idealized end-member chemical compositions and crystal structures. Read More

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An optimised GAS-pharyngeal cell biofilm model.

Sci Rep 2021 Apr 15;11(1):8200. Epub 2021 Apr 15.

Illawarra Health and Medical Research Institute, Wollongong, NSW, Australia.

Group A Streptococcus (GAS) causes 700 million infections and accounts for half a million deaths per year. Biofilm formation has been implicated in both pharyngeal and dermal GAS infections. In vitro, plate-based assays have shown that several GAS M-types form biofilms, and multiple GAS virulence factors have been linked to biofilm formation. Read More

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Imaging current distribution in a topological insulator BiSe in the presence of competing surface and bulk contributions to conductivity.

Sci Rep 2021 Apr 2;11(1):7445. Epub 2021 Apr 2.

Department of Physics, Indian Institute of Technology Kanpur, Kanpur, 208016, Uttar Pradesh, India.

Two-dimensional (2D) topological surface states in a three-dimensional topological insulator (TI) should produce uniform 2D surface current distribution. However, our transport current imaging studies on BiSe thin film reveal non-uniform current sheet flow at 15 K with strong edge current flow. This is consistent with other imaging studies on thin films of BiSe. Read More

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Correlating Crystallographic Orientation and Ferroic Properties of Twin Domains in Metal Halide Perovskites.

ACS Nano 2021 Apr 26;15(4):7139-7148. Epub 2021 Mar 26.

Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37830, United States.

Metal halide perovskite (MHP) solar cells have attracted worldwide research interest. Although it has been well established that grain, grain boundary, and grain facet affect MHPs optoelectronic properties, less is known about subgrain structures. Recently, MHP twin stripes, a subgrain feature, have stimulated extensive discussion due to the potential for both beneficial and detrimental effects of ferroelectricity on optoelectronic properties. Read More

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Cellulose Nanocrystal Liquid Crystal Phases: Progress and Challenges in Characterization Using Rheology Coupled to Optics, Scattering, and Spectroscopy.

ACS Nano 2021 Mar 23. Epub 2021 Mar 23.

Wallenberg Wood Science Center (WWSC), Chalmers University of Technology, 412 96 Gothenburg, Sweden.

Cellulose nanocrystals (CNCs) self-assemble and can be flow-assembled to liquid crystalline orders in a water suspension. The orders range from nano- to macroscale with the contributions of individual crystals, their micron clusters, and macroscopic assemblies. The resulting hierarchies are optically active materials that exhibit iridescence, reflectance, and light transmission. Read More

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Assessing the Potency of β-Lactamase Inhibitors with Diverse Inactivation Mechanisms against the PenA1 Carbapenemase from .

ACS Infect Dis 2021 04 16;7(4):826-837. Epub 2021 Mar 16.

Research Service, Louis Stokes Cleveland VAMC Cleveland, Ohio 44106, United States.

complex (Bcc) poses a serious health threat to people with cystic fibrosis or compromised immune systems. Infections often arise from Bcc strains, which are highly resistant to many classes of antibiotics, including β-lactams. β-Lactam resistance in Bcc is conferred largely via PenA-like β-lactamases. Read More

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Population analysis with Wannier orbitals.

J Chem Phys 2021 Mar;154(10):104111

Centre for Condensed Matter Theory, Department of Physics, Indian Institute of Science, Bangalore 560012, India.

We formulate Wannier orbital overlap population and Wannier orbital Hamilton population to describe the contribution of different orbitals to electron distribution and their interactions. These methods, which are analogous to the well-known crystal orbital overlap population and crystal orbital Hamilton population, provide insight into the distribution of electrons at various atom centers and their contributions to bonding. We apply this formalism in the context of a plane-wave density functional theory calculation. Read More

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Spectral tuning of chlorophylls in proteins - electrostatics vs. ring deformation.

Phys Chem Chem Phys 2021 Mar 10;23(11):6544-6551. Epub 2021 Mar 10.

Fritz Haber Centre for Molecular Dynamics Research, Institute of Chemistry, Hebrew University of Jerusalem, Israel.

In photosynthetic complexes, tuning of chlorophyll light-absorption spectra by the protein environment is crucial to their efficiency and robustness. Recombinant type II water soluble chlorophyll-binding proteins from Brassicaceae (WSCPs) are useful for studying spectral tuning mechanisms due to their symmetric homotetramer structure, and the ability to rigorously modify the chlorophyll's protein surroundings. Our previous comparison of the crystal structures of two WSCP homologues suggested that protein-induced chlorophyll ring deformation is the predominant spectral tuning mechanism. Read More

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