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排序方式: 共有1070条查询结果,搜索用时 31 毫秒
1.
Colleen Varaidzo Manyumwa
zlem Tastan Bishop 《International journal of molecular sciences》2021,22(6)
Carbonic anhydrases (CAs) have been identified as ideal catalysts for CO2 sequestration. Here, we report the sequence and structural analyses as well as the molecular dynamics (MD) simulations of four γ-CAs from thermophilic bacteria. Three of these, Persephonella marina, Persephonella hydrogeniphila, and Thermosulfidibacter takaii originate from hydrothermal vents and one, Thermus thermophilus HB8, from hot springs. Protein sequences were retrieved and aligned with previously characterized γ-CAs, revealing differences in the catalytic pocket residues. Further analysis of the structures following homology modeling revealed a hydrophobic patch in the catalytic pocket, presumed important for CO2 binding. Monitoring of proton shuttling residue His69 (P. marina γ-CA numbering) during MD simulations of P. hydrogeniphila and P. marina’s γ-CAs (γ-PhCA and γ-PmCA), showed a different behavior to that observed in the γ-CA of Escherichia coli, which periodically coordinates Zn2+. This work also involved the search for hotspot residues that contribute to interface stability. Some of these residues were further identified as key in protein communication via betweenness centrality metric of dynamic residue network analysis. T. takaii’s γ-CA showed marginally lower thermostability compared to the other three γ-CA proteins with an increase in conformations visited at high temperatures being observed. Hydrogen bond analysis revealed important interactions, some unique and others common in all γ-CAs, which contribute to interface formation and thermostability. The seemingly thermostable γ-CA from T. thermophilus strangely showed increased unsynchronized residue motions at 423 K. γ-PhCA and γ-PmCA were, however, preliminarily considered suitable as prospective thermostable CO2 sequestration agents. 相似文献
2.
Robert Creutznacher Eric Schulze Georg Wallmann Prof. Dr. Thomas Peters Dr. Matthias Stein Dr. Alvaro Mallagaray 《Chembiochem : a European journal of chemical biology》2020,21(7):1007-1021
Bile acids have been reported as important cofactors promoting human and murine norovirus (NoV) infections in cell culture. The underlying mechanisms are not resolved. Through the use of chemical shift perturbation (CSP) NMR experiments, we identified a low-affinity bile acid binding site of a human GII.4 NoV strain. Long-timescale MD simulations reveal the formation of a ligand-accessible binding pocket of flexible shape, allowing the formation of stable viral coat protein–bile acid complexes in agreement with experimental CSP data. CSP NMR experiments also show that this mode of bile acid binding has a minor influence on the binding of histo-blood group antigens and vice versa. STD NMR experiments probing the binding of bile acids to virus-like particles of seven different strains suggest that low-affinity bile acid binding is a common feature of human NoV and should therefore be important for understanding the role of bile acids as cofactors in NoV infection. 相似文献
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基于双因子认证技术的网络身份识别 总被引:5,自引:0,他引:5
本文提出了一种基于动态双因子认证技术的网络身份识别方法,用户每次登录的口令是利用系统时间和用户ID通过MD5加密算法计算得到,其通过MD5加密后生成的登录口令是随机的,这将进一步提高开放网络环境下身份识别的可靠性和安全性。同时,本文还提出网络身份识别技术可以应用到各类网站的服务器上,用来完成对用户身份的识别,以提高网络系统的安全性。 相似文献
5.
Nikos Antonopoulos Patrick Linke Antonis Kokossis 《Chemical Engineering Communications》2005,192(10):1258-1271
This article presents a GRID framework for distributed computations in the chemical process industries. We advocate a generic agent-based GRID environment in which chemical processes can be represented, simulated, and optimized as a set of autonomous, collaborative software agents. The framework features numerous advantages in terms of scalability, software reuse, security, and distributed resource discovery and utilization. It is a novel example of how advanced distributed techniques and paradigms can be elegantly applied in the area of chemical engineering to support distributed computations and discovery functions in chemical process engineering. A prototype implementation of the proposed framework for chemical process design is presented to illustrate the concepts. 相似文献
6.
An advanced learning system for interactive simulation of patient cases (ISP) is described. The system was designed to meet specific pedagogical needs where student activation and problem orientation were two of the key issues. The system includes features such as video based illness history-taking function using free text input, highly interactive physiological examination procedures, extensive laboratory tests and detailed user feedback. The system was constructed mainly in Authorware Professional, starting more than 10 years ago, and it is now available in refined versions in different languages. Twelve pedagogical and three technical features were initially defined for the project. All of these aims were fulfilled. The ISP system has been successfully used in education, and in international collaboration, including three applicability field tests. The system is also a powerful research tool for studying for instance medical decision-making. 相似文献
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8.
Zhipei Gao Yongli Du Xiehuang Sheng Jingkang Shen 《International journal of molecular sciences》2021,22(7)
Estrogen-related receptor α (ERRα), which is overexpressed in a variety of cancers has been considered as an effective target for anticancer therapy. ERRα inverse agonists have been proven to effectively inhibit the migration and invasion of cancer cells. As few crystalline complexes have been reported, molecular dynamics (MD) simulations were carried out in this study to deepen the understanding of the interaction mechanism between inverse agonists and ERRα. The binding free energy was analyzed by the MM-GBSA method. The results show that the total binding free energy was positively correlated with the biological activity of an inverse agonist. The interaction of the inverse agonist with the hydrophobic interlayer composed of Phe328 and Phe495 had an important impact on the biological activity of inverse agonists, which was confirmed by the decomposition of energy on residues. As Glu331 flipped and formed a hydrogen bond with Arg372 in the MD simulation process, the formation of hydrogen bond interaction with Glu331 was not a necessary condition for the compound to act as an inverse agonist. These rules provide guidance for the design of new inverse agonists. 相似文献
9.
介绍了基于IPv6视频资源服务平台的工作原理和关键技术,设计并开发了基于IPv6的视频资源服务平台,该平台能实现视频教学、影视娱乐、交流答疑、视频直播、视频点播等功能。 相似文献
10.
Diffusion coefficients D of H 2 , He, O 2 , N 2 , and CO 2 in different rubbery amorphous polymeric matrices were estimated by atomistic molecular dynamics simulations at 298 K using the Einstein relationship, and compared with the relevant experimental values, where available. The simulated diffusion coefficients D of all the gases in all polymers considered almost regularly decreased with increasing molecular gas volumes and increasing polymer glass transition temperature. Further, solubility coefficients and heats of solution were obtained for all gases from Grand Canonical Monte Carlo simulations, which were also used to calculate sorption isotherms. In general, there is a good agreement between experimental and simulated values of diffusion and solubility coefficients for all gases considered. 相似文献