Yizu Zhang

BEST-CSP Benchmark Study of Polymorphs I and II of Sulfamerazine and the Perils of Polytype Polymorphs

William R. D. Wood, Mihails Arhangelskis, Erika Bartůňková, Carlos E. S. Bernardes et autres

High Resolution Image Download MS PowerPoint Slide We report the outcome of an interdisciplinary investigation, by the BEST-CSP network, of the kinetically favored form I and the low-temperature stable form II polymorphs of the drug sulfamerazine (SMZ). Form II can be reproducibly …

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Prediction of small molecule crystal structures

Yizu Zhang, Guangxu Sun, Liwen Fang, Wenbo Fu et autres

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Accurate and efficient representation of intramolecular energy in ab initio generation of crystal structures. Part III: partitioning into torsional groups

Isaac J. Sugden, David Bowskill, Benjamin I. Tan, Yizu Zhang et autres

We present an approach to reduce this computational cost substantially, based on the partitioning of the molecule into geometrically separated torsional groups, with the dependence of the intramolecular energy and atomic point charges and dependent degrees of freedom on molecular conformation being …

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The seventh blind test of crystal structure prediction: structure generation methods

Lily M. Hunnisett, Jonas Nyman, Nicholas F. Francia, Nathan S. Abraham et autres

A seventh blind test of crystal structure prediction was organized by the Cambridge Crystallographic Data Centre featuring seven target systems of varying complexity: a silicon and iodine-containing molecule, a copper coordination complex, a near-rigid molecule, a cocrystal, a polymorphic small agrochemical, a …

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Local minimization results of 107 small organic hydrates

Yizu Zhang, Isaac J. Sugden, Susan M. Reutzel‐Edens, Constantinos C. Pantelides et autres

We present a systematic evaluation of a state-of-the-art crystal structure prediction (CSP) force field method for organic hydrates. A total number of 107 hydrates are minimized locally with six models with different functionals, basis sets and/or the use of a continuum polarizability …

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Local minimization results of 107 small organic hydrates

Yizu Zhang, Isaac J. Sugden, Susan M. Reutzel‐Edens, Constantinos C. Pantelides et autres

We present a systematic evaluation of a state-of-the-art crystal structure prediction (CSP) force field method for organic hydrates. A total number of 107 hydrates are minimized locally with six models with different functionals, basis sets and/or the use of a continuum polarizability …

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DSPP Is Essential for Normal Development of the Dental-Craniofacial Complex

Yuqi Chen, Yizu Zhang, Aparna Ramachandran, Anne George

The craniofacial skeleton is derived from both neural crest cells and mesodermal cells; however, the majority of the bone, cartilage, and connective tissue is derived from the neural crest. Dentin sialophosphoprotein (DSPP) is a precursor protein that is expressed by the connective …

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DSPP Contains an IRES Element Responsible for the Translation of Dentin Phosphophoryn

Yizu Zhang, Yaling Song, Sriram Ravindran, Qingping Gao et autres

The major phosphoprotein in dentin is the aspartic acid and serine-rich protein called dentin phosphophoryn (DPP). DPP appears to be synthesized as a part of a larger compound protein, dentin sialophosphoprotein (DSPP). DSPP has never been isolated or detected in dentin extracts. …

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LiCoPO4—3D carbon nanofiber composites as possible cathode materials for high voltage applications

Lucangelo Dimesso, Christina Spanheimer, Wolfram Jaegermann, Yizu Zhang et autres

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Enhancement of Nucleate Boiling Heat Transfer With Nanofiber Mat

Xin Yang, Viral Patel, J. Seyed-Yagoobi, Seongchul Jun et autres

Nucleate pool boiling heat transfer has been experimentally studied at ambient temperature, on a surface with a novel nanofiber mat coating. The nano-textured surface was made of alumina ceramic substrate covered by an electrospun polymer nanofiber mat with a thickness of about …

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Modeling the Tomato Bushy Stunt Virus (TBSV), a platform for viral epitope display

A. Woodnight, Aiping Wu, A. Herperger, Atharva S. Kulkarni et autres

Several antigen display platforms are being explored to optimize the immune response. While various viruses have been studied as antigen delivery tools, the tomato bushy stunt virus (TBSV) has great potential for use as a platform due to its symmetrical structure that …

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LiFePO4 – 3D carbon nanofiber composites as cathode materials for Li-ions batteries

Lucangelo Dimesso, Christina Spanheimer, Wolfram Jaegermann, Yizu Zhang et autres

The characterization of carbon nanofiber 3D nonwovens, prepared by electrospinning process, coated with olivine structured lithium iron phosphate is reported. The LiFePO4 as cathode material for lithium ion batteries was prepared by a Pechini-assisted reversed polyol process. The coating has been successfully …

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