Design of the thermal fields by electro-impulse lathe hardening in programmatic complex of ANSYS

Проаналізовано результат моделювання у програмному комплексі ANSYS, що дозволило аналітичним методом визначити вплив технологічних факторів на глибину зміцненого шару при ЕІЗТ, а також отримати математичну модель для порівняння з експериментальними результатами.The analysis of results of design in the programmatic complex of ANSYS allowed by an analytical method to define influence of technological factors on the depth of the hardening layer at the EILH, and also to get a mathematical model for comparison with experimental results

The character of fracture of iron based thermal coating during fretting

The character of destruction of thermal coatings during fretting has been investigated. An iron based plasma coating has been tested with oscillation amplitude from 30 to 200 microns. The tests were conducted in air. It has been determined that the main factor influencing the rate of the wear of the coating during fretting corrosion is the size of the coating area involved into the wear process. The coating exhibits high wear resistance when the amplitude of the oscillation is commensurate with the size of the sprayed particles. During destruction of the coating the leading role belongs to fatigue-oxidation processes. The wear of the coating acquires a catastrophic character when coating macro defects - pores and interlayer boundaries - are involved into the wear process

Mortality research of the population living in area of the arrangement of the enterprise for mining and ore dressing of chrysotile asbestos

Research of mortality of the Asbestos city (Sverdlovsk region of the Russian Federation) population from 1997 for 2006 is conducted. The main enterprise is the world's largest chrysotile asbestos mining and milling enterprise on which the basic part от working citizens is occupied. It is not revealed significant distinctions in frequency of death from malignant tumors of respiratory organs, a lip, a mouth, pharynx among persons of the able-bodied age, living Asbestos city and in Sverdlovsk region. Higher death rates from malignant tumors of the man’s and female population of all age in Asbestos city in comparison with Sverdlovsk region are formed at the expense of persons of the senior age groups.Проведено исследование смертности населения моногорода Асбест, расположенного в Свердловской области за период с 1997 по 2006 год. Градообразующим предприятием является ОАО «Ураласбест», крупнейшее в мире предприятие по добыче и обогащению хризотилового асбеста, на котором занята основная часть работающих граждан города. Не выявлено значимых различий в частоте смерти от злокачественных новообразований органов дыхания, губы, рта, глотки среди лиц трудоспособного возраста, проживающих г. Асбесте и в Свердловской области. Более высокие уровни смертности от злокачественных новообразований мужского и женского населения всех возрастов в г. Асбесте по сравнению со Свердловской областью формируются за счет лиц старших возрастных групп

Evaluation of chrysotile cement pipes used in rubbish disposal systems as a source of the air contamination with asbestos fibers

In this study we present results of evaluation of internal surface resistance of chrysotile cement pipes used in the rubbish disposal systems to mechanical and chemical cleaning. It was concluded that duration of the exploitation and type of the desinfectant used in mechanical and chemical cleaning didn't affect on the intensity of emission of respirable chrysotile fibers from these pipes.В статье приведены результаты определения устойчивости внутренней поверхности хризотилцементных труб, применяемых в системах мусороудаления, к воздействию механической чистки и дезинфицирующих растворов. Показано, что продолжительность эксплуатации и тип дезинфицирующего средства, применяемых при механической чистке и дезинфекции не влияет на интенсивность выделения респирабельных волокон хризотилового асбеста из хризотилцементных труб, используемых в системах мусороудаления

CCP4 Cloud for structure determination and project management in macromolecular crystallography

Nowadays, progress in the determination of three-dimensional macromolecular structures from diffraction images is achieved partly at the cost of increasing data volumes. This is due to the deployment of modern high-speed, high-resolution detectors, the increased complexity and variety of crystallographic software, the use of extensive databases and high-performance computing. This limits what can be accomplished with personal, offline, computing equipment in terms of both productivity and maintainability. There is also an issue of long-term data maintenance and availability of structure-solution projects as the links between experimental observations and the final results deposited in the PDB. In this article, CCP4 Cloud, a new front-end of the CCP4 software suite, is presented which mitigates these effects by providing an online, cloud-based environment for crystallographic computation. CCP4 Cloud was developed for the efficient delivery of computing power, database services and seamless integration with web resources. It provides a rich graphical user interface that allows project sharing and long-term storage for structure-solution projects, and can be linked to data-producing facilities. The system is distributed with the CCP4 software suite version 7.1 and higher, and an online publicly available instance of CCP4 Cloud is provided by CCP4.The following funding is acknowledged: Biotechnology and Biological Sciences Research Council (grant No. BB/L007037/1; grant No. BB/S007040/1; grant No. BB/S007083/1; grant No. BB/S005099/1; grant No. BB/S007105/1; award No. BBF020384/1); Medical Research Council (grant No.MC_UP_A025_1012; grant No. MC_U105184325); Ro¨ntgenA˚ ngstro¨m Cluster (grant No. 349-2013-597); Nederlandse Wetenschappelijke Organisatie (grant No. TKI 16219)

The CCP4 suite: integrative software for macromolecular crystallography

The Collaborative Computational Project No. 4 (CCP4) is a UK-led international collective with a mission to develop, test, distribute and promote software for macromolecular crystallography. The CCP4 suite is a multiplatform collection of programs brought together by familiar execution routines, a set of common libraries and graphical interfaces. The CCP4 suite has experienced several considerable changes since its last reference article, involving new infrastructure, original programs and graphical interfaces. This article, which is intended as a general literature citation for the use of the CCP4 software suite in structure determination, will guide the reader through such transformations, offering a general overview of the new features and outlining future developments. As such, it aims to highlight the individual programs that comprise the suite and to provide the latest references to them for perusal by crystallographers around the world.Jon Agirre is a Royal Society University Research Fellow (UF160039 and URF\R\221006). Mihaela Atanasova is funded by the UK Engineering and Physical Sciences Research Council (EPSRC; EP/R513386/1). Haroldas Bagdonas is funded by The Royal Society (RGF/R1/181006). Jose´ Javier Burgos-Ma´rmol and Daniel J. Rigden are supported by the BBSRC (BB/S007105/1). Robbie P. Joosten is funded by the European Union’s Horizon 2020 research and innovation programme under grant agreement No. 871037 (iNEXTDiscovery) and by CCP4. This work was supported by the Medical Research Council as part of United Kingdom Research and Innovation, also known as UK Research and Innovation: MRC file reference No. MC_UP_A025_1012 to Garib N. Murshudov, which also funded Keitaro Yamashita, Paul Emsley and Fei Long. Robert A. Nicholls is funded by the BBSRC (BB/S007083/1). Soon Wen Hoh is funded by the BBSRC (BB/T012935/1). Kevin D. Cowtan and Paul S. Bond are funded in part by the BBSRC (BB/S005099/1). John Berrisford and Sameer Velankar thank the European Molecular Biology Laboratory–European Bioinformatics Institute, who supported this work. Andrea Thorn was supported in the development of AUSPEX by the German Federal Ministry of Education and Research (05K19WWA and 05K22GU5) and by Deutsche Forschungsgemeinschaft (TH2135/2-1). Petr Kolenko and Martin Maly´ are funded by the MEYS CR (CZ.02.1.01/0.0/0.0/16_019/0000778). Martin Maly´ is funded by the Czech Academy of Sciences (86652036) and CCP4/STFC (521862101). Anastassis Perrakis acknowledges funding from iNEXT (grant No. 653706), iNEXT-Discovery (grant No. 871037), West-Life (grant No. 675858) and EOSC-Life (grant No. 824087) funded by the Horizon 2020 program of the European Commission. Robbie P. Joosten has been the recipient of a Veni grant (722.011.011) and a Vidi grant (723.013.003) from the Netherlands Organization for Scientific Research (NWO). Maarten L. Hekkelman, Robbie P. Joosten and Anastassis Perrakis thank the Research High Performance Computing facility of the Netherlands Cancer Institute for providing and maintaining computation resources and acknowledge the institutional grant from the Dutch Cancer Society and the Dutch Ministry of Health, Welfare and Sport. Tarik R. Drevon is funded by the BBSRC (BB/S007040/1). Randy J. Read is supported by a Principal Research Fellowship from the Wellcome Trust (grant 209407/Z/17/Z). Atlanta G. Cook is supported by a Wellcome Trust SRF (200898) and a Wellcome Centre for Cell Biology core grant (203149). Isabel Uso´n acknowledges support from STFC-UK/CCP4: ‘Agreement for the integration of methods into the CCP4 software distribution, ARCIMBOLDO_LOW’ and Spanish MICINN/AEI/FEDER/UE (PID2021-128751NB-I00). Pavol Skubak and Navraj Pannu were funded by the NWO Applied Sciences and Engineering Domain and CCP4 (grant Nos. 13337 and 16219). Bernhard Lohkamp was supported by the Ro¨ntgen A˚ ngstro¨m Cluster (grant 349-2013-597). Nicholas Pearce is currently funded by the SciLifeLab and Wallenberg Data Driven Life Science Program (grant KAW 2020.0239) and has previously been funded by a Veni Fellowship (VI.Veni.192.143) from the Dutch Research Council (NWO), a Long-term EMBO fellowship (ALTF 609-2017) and EPSRC grant EP/G037280/1. David M. Lawson received funding from BBSRC Institute Strategic Programme Grants (BB/P012523/1 and BB/P012574/1). Lucrezia Catapano is the recipient of an STFC/CCP4-funded PhD studentship (Agreement No: 7920 S2 2020 007).Peer reviewe

Selective targeting of the αC and DFG-out pocket in p38 MAPK

The p38 MAPK cascade is a key signaling pathway linked to a multitude of physiological functions and of central importance in inflammatory and autoimmune diseases. Although studied extensively, little is known about how conformation-specific inhibitors alter signaling outcomes. Here, we have explored the highly dynamic back pocket of p38 MAPK with allosteric urea fragments. However, screening against known off-targets showed that these fragments maintained the selectivity issues of their parent compound BIRB-796, while combination with the hinge-binding motif of VPC-00628 greatly enhanced inhibitor selectivity. Further efforts focused therefore on the exploration of the αC-out pocket of p38 MAPK, yielding compound 137 as a highly selective type-II inhibitor. Even though 137 is structurally related to a recent p38 type-II chemical probe, SR-318, the data presented here provide valuable insights into back-pocket interactions that are not addressed in SR-318 and it provides an alternative chemical tool with good cellular activity targeting also the p38 back pocket

The CCP4 suite : integrative software for macromolecular crystallography

The Collaborative Computational Project No. 4 (CCP4) is a UK-led international collective with a mission to develop, test, distribute and promote software for macromolecular crystallography. The CCP4 suite is a multiplatform collection of programs brought together by familiar execution routines, a set of common libraries and graphical interfaces. The CCP4 suite has experienced several considerable changes since its last reference article, involving new infrastructure, original programs and graphical interfaces. This article, which is intended as a general literature citation for the use of the CCP4 software suite in structure determination, will guide the reader through such transformations, offering a general overview of the new features and outlining future developments. As such, it aims to highlight the individual programs that comprise the suite and to provide the latest references to them for perusal by crystallographers around the world