Pub Date : 2020-04-02DOI: 10.1080/0889311X.2020.1758076
A. Liljas
ABSTRACT This paper is partly a summary of the book ‘From a grain of salt to the ribosome’ [1], with extension on some points. Sometimes the developments in science may be very rapid and not fully appreciated at all corners of the scientific society. Harry Clary Jones was a well-known chemist at Johns Hopkins University at the turn of the previous century. He had, in his earlier days, spent time in the laboratories of Wilhelm Ostwald in Leipzig, Svante Arrhenius in Stockholm and Jacobus van’t Hoff in Amsterdam. He wrote many papers and twelve books. In 1913 he claimed in a book [2]: We do not know the formula of rock salt, or of ice; and we have no reliable means of finding out these simplest matters about solids. Our ignorance of solids is very nearly complete. It is evident that he was unaware of the very recent developments and the revolution in chemistry that had just taken place with the birth of X-ray crystallography.
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Pub Date : 2020-03-03DOI: 10.1080/0889311X.2020.1731803
M. Đaković
Designing crystalline solids with improved properties or performances remains a challenging task, despite great strides that have been made within the field of crystal engineering since its birth several decades ago. Herein, we are bringing examples that illustrate recent successes in taking supramolecular synthetic guidelines from the organic crystal engineering and adjusting those to metal-containing systems, particularly to the lower-dimensional ones. The versatility of calculated molecular electrostatic potential (MEP) as a new crystal engineering tool is demonstrated.
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Pub Date : 2020-01-02DOI: 10.1080/0889311X.2019.1653518
L. Krause, Benedikt Niepoetter, C. Schürmann, D. Stalke, R. Herbst‐Irmer
In his preceding review ‘Metrics for crystallographic diffractionand fit-data: a review of existing ones and the need for new ones’ Julian Henn (JH) calls for the need to address problems with σ (Io)s. To corroborate this need he refers in chapter 6 mainly back to two of our examples published recently. He presents them not as the intended bench-mark investigation to avoid overfitting in charge density models but as failed case studies [ref 18 in JH’s review]. Clearly we agree with JH that there are problems with σ (Io)s. As much as we appreciate his overarching aim to improve X-ray structure analyses, we nevertheless feel the need to respond to some of the accuses.
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Pub Date : 2020-01-02DOI: 10.1080/0889311x.2020.1714861
P. Bombicz
As the authors say, they give a ‘The Definitive Hitchhiker’s Guide to Pathological Macromolecular Crystals’ in their tutorial review article ‘Characterizing pathological imperfections in macromolecular crystals: lattice disorders and modulations’ by Jeffrey J. Lovelace andGloria E.O. Borgstahl fromTheEppley Institute forResearch inCancer andAlliedDiseases,University ofNebraskaMedical Center,Omaha,USA. Fourmain categories of pathological crystals are described from the easiest to themost difficult: rotational order/disorder (ROD), layer translocation defect (LTD), translational non-crystallographic symmetry (tNCS) and modulation. The paper provides an easy to follow experimental pathway to solve each malady, the descriptions of crystal issues are given, the symptoms and ways of solution are detailed. The review article ‘Introduction to crystallographic refinement of macromolecular atomic models’ by Alexandre G. Urzhumtsev from the IGBMC, CNRS-INSERM Illkirch andUniversité de Lorraine, Nancy, France andVladimir Y. Lunin fromKeldysh Institute of Applied Mathematics of Russian Academy of Sciences, Moscow, Russia [1] is now accomplished with an addendum by the authors. The review section ‘5.8.2 Subatomic resolution’ is completedwith some historical details, especially with a reference of a forgotten article by Rosalind Franklin in Nature [2]. Franklin showed in 1950 the impact of bond electrons on structure factors, moreover she modelled their contribution as that from point scatterers at the middle of bonds. This was the first attempt on modelling of deformation density. A Statement by Dietmar Stalke, Regine Herbst-Irmer and their co-workers from the Institute for Inorganic Chemistry, University Göttingen, Germany is issued on the review ‘Metrics for crystallographic diffractionand fit-data: a reviewof existing ones and the need for new ones’ from Julian Henn [3] as he refers two of their examples as case studies. The overall aim is to improve X-ray structure analyses, addressing issues with σ (Io)s, as well as to avoid overfitting in charge densitymodels. The community of Crystallographers is aware of the need for improvement in hardware and software and the upcoming developments towards data quality need to be discussed. The book ‘Data analytics for protein crystallization’ edited by Marc L. Pusey and Ramazan SavaşAygűn in 2017 is part of theComputational Biology series of Springer International Publishing AG. It was reviewed by Ivana Kuta Smatanova from the University of South Bohemia, Czech Republik. Successful crystallization of biological macromolecules depends on the purification process and the crystallization methodology; on the balance of the large number of variables in solution composition and final purity of the protein are critical. The book provides a mathematical-physical interpretation of crystallization, with an improved theoretical insight into the processes of nucleation and crystal growth.
正如作者所说，他们在他们的教程评论文章“表征大分子晶体的病理缺陷:晶格紊乱和调节”中给出了“病理大分子晶体的最终指南”，作者是来自美国奥马哈内布拉斯加州大学医学中心埃普利癌症和联合疾病研究所的Jeffrey J. Lovelace和gloria E.O. Borgstahl。从最简单到最难描述的四种主要病理晶体:旋转有序/无序(ROD)，层易位缺陷(LTD)，平移非晶体对称(tNCS)和调制。本文提供了一个易于遵循的实验途径来解决每一种疾病，给出了晶体问题的描述，详细介绍了症状和解决方法。来自IGBMC, CNRS-INSERM Illkirch和法国洛林大学的Alexandre G. Urzhumtsev和来自俄罗斯科学院keldysh应用数学研究所的vladimir Y. Lunin撰写的综述文章“Introduction to crystgraphic refinement of macromolecular atomic models”现已完成，并由作者进行了补充。回顾部分“5.8.2亚原子分辨率”包含了一些历史细节，特别是引用了罗莎琳德·富兰克林在《自然》杂志上发表的一篇被遗忘的文章。富兰克林在1950年展示了键电子对结构因素的影响，而且她将它们的贡献建模为键中间的点散射体。这是对变形密度建模的第一次尝试。来自德国Göttingen大学无机化学研究所的Dietmar Stalke, Regine Herbst-Irmer和他们的同事发表了一份声明，发表在Julian Henn[3]的评论“晶体衍射和拟合数据的度量:对现有方法的回顾和对新方法的需求”上，他引用了他们的两个例子作为案例研究。总体目标是改进x射线结构分析，解决σ (Io)s问题，以及避免电荷密度模型的过拟合。晶体学家社区意识到需要改进硬件和软件，并且需要讨论即将到来的数据质量发展。由Marc L. Pusey和Ramazan于2017年编辑的《蛋白质结晶的数据分析》一书是施普林格国际出版公司计算生物学系列的一部分。来自捷克共和国南波希米亚大学的Ivana Kuta Smatanova对该研究进行了审查。生物大分子的成功结晶取决于纯化过程和结晶方法;在溶液组成和蛋白质的最终纯度的大量变量的平衡是至关重要的。该书提供了结晶的数学物理解释，提高了对成核和晶体生长过程的理论洞察力。
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Pub Date : 2020-01-02DOI: 10.1080/0889311X.2019.1698032
A. Urzhumtsev, V. Lunin
The first attempt at modelling of deformation density was in 1950 when R. Franklin published her observation of the influence of the bonding effects on the intensities of structure factors and suggested to describe the deformation density by point scatterers at the C–C bonds.
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Pub Date : 2020-01-01Epub Date: 2019-12-10DOI: 10.1080/0889311x.2019.1692341
Jeffrey J Lovelace, Gloria E O Borgstahl
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Pub Date : 2019-12-02DOI: 10.1080/0889311X.2019.1698555
A. Altomare
This book offers an exhaustive analysis of the relationships between solid-state chemistry and the processes of drug design and development. The aim of clarifying how fundamental the knowledge is o...
这本书详尽地分析了固态化学与药物设计和开发过程之间的关系。目的是阐明这些知识的基础性。。。
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Pub Date : 2019-11-07DOI: 10.1080/0889311X.2019.1687459
C. Pretorius
This book joins a host of other titles such as Napoleon’s buttons, The Disappearing Spoon and The Poisoner’s Handbook in exploring the rich and interesting history of some of the most common elemen...
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Pub Date : 2019-11-04DOI: 10.1080/0889311X.2019.1683732
W. Fuller
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