98 research outputs found
Das Außen im Innen : oder die Frage ob es eine Freiheit des Denkens gibt
No full textChristopher PflegerKlagenfurt, Alpen-Adria-Univ., Dipl.-Arb., 201
Pocket-space maps to identify novel binding-site conformations in proteins
No full textThe identification of novel binding-site conformations can greatly assist the progress of structure-based ligand design projects. Diverse pocket shapes drive medicinal chemistry to explore a broader chemical space and thus present additional opportunities to overcome key drug discovery issues such as potency, selectivity, toxicity, and pharmacokinetics. We report a new automated approach to diverse pocket selection, PocketAnalyzerPCA, which applies principal component analysis and clustering to the output of a grid-based pocket detection algorithm. Since the approach works directly with pocket shape descriptors, it is free from some of the problems hampering methods that are based on proxy shape descriptors, e.g. a set of atomic positional coordinates. The approach is technically straightforward and allows simultaneous analysis of mutants, isoforms, and protein structures derived from multiple sources with different residue numbering schemes. The PocketAnalyzerPCA approach is illustrated by the compilation of diverse sets of pocket shapes for aldose reductase and viral neuraminidase. In both cases this allows identification of novel computationally derived binding-site conformations that are yet to be observed crystallographically. Indeed, known inhibitors capable of exploiting these novel binding-site conformations are subsequently identified, thereby demonstrating the utility of PocketAnalyzerPCA for rationalizing and improving the understanding of the molecular basis of protein–ligand interaction and bioactivity. A Python program implementing the PocketAnalyzerPCA approach is available for download under an open-source license (see below)
A Study of HTML Title Tag Creation Behavior of Academic Web Sites
No full textThe HTML title tag information should identify and describe exactly what a web page contains. This paper analyzes the Title element and raises a significant question: "Why is the title tag important?" Search engines base search results and page rankings on certain criteria. Among the most important criteria is the presence of the search keywords in the title tag. This research concentrates on exploring the retrieval results of Google in retrieving web pages without the title tag. More than one million of academic web pages are found to be untitled, that is, they have not used the title tag
Efficient and Robust Analysis of Biomacromolecular Flexibility Using Ensembles of Network Topologies Based on Fuzzy Noncovalent Constraints
No full textSummaryWe describe an approach (ENTFNC) for performing rigidity analyses of biomacromolecules on ensembles of network topologies (ENT) generated from a single input structure. The ENT is based on fuzzy noncovalent constraints, which considers thermal fluctuations of biomacromolecules without actually sampling conformations. Definitions for fuzzy noncovalent constraints were derived from persistency data from molecular dynamics (MD) simulations. A very good agreement between local flexibility and rigidity characteristics from ENTFNC and MD simulations-generated ensembles is found. Regarding global characteristics, convincing results were obtained when relative thermostabilities of citrate synthase and lipase A structures were computed. The ENTFNC approach significantly improves the robustness of rigidity analyses, is highly efficient, and does not require a protein-specific parameterization. Its low computational demand makes it especially valuable for the analysis of large data sets, e.g., for data-driven protein engineering
Rent-related payments and the possibility of increasing them
No full textPředkládaná rigorózní práce pojednává o platbách spojených s nájmem bytu a možnostech jejich zvyšování se zvláštním důrazem na povinnost nájemce platit nájemné a právo a možnosti pronajímatele nájemné zvyšovat. Problematika institutu nájmu bytu je zákonodárcem relativně komplexně upravena v zákonu č. 89/2012 Sb., občanský zákoník. Dle názoru autora je však problematice plateb spojených s nájmem bytu věnována v odborné literatuře menší pozornost, než jakou by si vzhledem ke své důležitosti zasloužila. Hlavním přínosem práce je proto dle autora ucelená publikace týkající se této problematice, ve které autor poskytuje výklad a možná východiska pro praxi k ustanovením, ohledně kterých nepanuje v odborných kruzích shoda.ObhájenoThe submitted rigorous thesis deals with payments related to the rent of an apartment and the possibilities of increasing them, with special emphasis on the lessee's obligation to pay rent and the lessor's right and possibilities to increase the rent. The legislator has regulated relatively comprehensively the issues related to the institution of renting an apartment in Act No. 89/2012 Coll., the Civil Code. However, in the author's opinion, the issue of payments related to the lease of an apartment is given less attention in the literature than it due to its importance deserves. Therefore, the main contribution of the rigorous thesis, according to the author, is a comprehensive publication on this issue, in which the author provides an interpretation and possible starting points for application of the provisions in practice on which there is no consensus in the professional community
Study of electrical and dielectric properties of conducting polymers
No full textTitle: Study of electrical and dielectric properties of conducting polymers Author: Mgr. Martin Varga Department: Department of Macromolecular Physics Supervisor: RNDr. Jan Prokeš, CSc., Department of Macromolecular Physics Abstract: Charge transport in polyaniline (PANI) and polypyrrole (PPy) was studied in respect to various oxidants, dopants, morphology, and other modifica- tions in their synthesis. The mechanism of transport was discussed in the frame- work of combination of several models characteristic for disordered solids due to inherent heterogeneous structure of conducting polymers. Effect of drying on conductivity was studied and the long-time limit was explained with the diffusion- based model for bulk materials. For PPy nanotubes stability in strong alkaline media and aging were studied by AC and DC techniques. While conductivity of naturally aged samples after two years remained in the same order of magni- tude, after exposure to alkaline media or accelerated aging at high temperatures, conductivity decreased several orders of magnitude. Degraded material exhibited strong disorder and the transport model was completely changed. Despite severe treatment electrical properties were still comparable to other as-prepared mate- rials. Finally, an application example as ammonia sensor, the response of..
Unionsrechtliche Rahmenbedingungen der Restrukturierung von Staatsschulden
No full textDie Arbeit untersucht die auf Ebene der EU existierenden normativen Regeln, welche die Problematik der staatlichen Verschuldung im Hinblick auf eine mögliche Staateninsolvenz adressieren. Mangels einer unionalen Staateninsolvenzordnung begibt sich der Autor dafür auf die Suche nach einem angemessenen funktionalen Ersatz. Im Zuge dessen befasst er sich mit dem Ausscheiden eines Mitgliedstaates aus der Währungsunion, mit den Umschuldungsklauseln in europäischen Staatsanleihen, mit der vertieften wirtschaftspolitischen Zusammenarbeit in der Fiskalunion, mit dem nun permanent zur Verfügung stehenden Europäischen Stabilitätsmechanismus sowie mit der Intervention der EZB im Anschluss an das Übergreifen der internationalen Finanzkrise auf die europäischen Staatshaushalte. Die Maßnahmen der EU-Mitgliedstaaten und der europäischen Institutionen zur Bewältigung der Staatsschuldenkrise werden dabei in das Spannungsfeld von Eigenverantwortlichkeit und Stabilität einerseits sowie Beistand und Solidarität andererseits eingeordnet.»The Legal Framework of Sovereign Debt Restructuring within the European Union«The author examines the legal framework set by EU law for the restructuring of public debt in the light of an EU member state's imminent insolvency. The examination focuses on the measures taken to save the eurozone, and on the intervention of the ECB in the wake of the international financial crisis spreading to the national budgets of EU member states. The study is dedicated to answering the question whether the legal framework is sufficient to overcome the European sovereign debt crisis
Studium elektrických a dielektrických vlastností vodivých polymerů
No full textNázev práce: Studium elektrických a dielektrických vlastností vodivých polymerů Autor: Mgr. Martin Varga Katedra: Katedra makromolekulární fyziky Vedoucí disertační práce: RNDr. Jan Prokeš, CSc., KMF MFF UK Abstrakt: Transport elektrického náboje v polyanilinu a polypyrrolu byl stu- dován s ohledem na jejich různou morfologii, dále pak v souvislosti s použitím různých oxidantů, různých dopantů a též s ohledem na další modifikace při je- jich přípravě. Mechanismus transportu náboje je diskutován v rámci kombi- nace různych modelů popisujících transport v neuspořádaných systémech. Tento přístup je vhodný z důvodu heterogenní struktury vodivých polymerů. Byl také studován vliv vody na vodivost, v dlouhočasové limitě je pro vzorky lisované do tablet navrženo vysvětlení jevu na základě difúzního modelu. Zkoumali jsme stabilitu polypyrrolových nanotrubek v silně zásaditých prostředích a také jejich stárnutí, a to pomocí stejnosměrných i střídavých měřicích technik. Vodivost stu- dovaných materiálů při jejich přirozeném stárnutí zůstává stejného řádu i po dvou letech, avšak při deprotonaci v silných alkáliích nebo při zrychleném stárnutí za zvyšených teplot klesá vodivost polymerů o několik řádů....Title: Study of electrical and dielectric properties of conducting polymers Author: Mgr. Martin Varga Department: Department of Macromolecular Physics Supervisor: RNDr. Jan Prokeš, CSc., Department of Macromolecular Physics Abstract: Charge transport in polyaniline (PANI) and polypyrrole (PPy) was studied in respect to various oxidants, dopants, morphology, and other modifica- tions in their synthesis. The mechanism of transport was discussed in the frame- work of combination of several models characteristic for disordered solids due to inherent heterogeneous structure of conducting polymers. Effect of drying on conductivity was studied and the long-time limit was explained with the diffusion- based model for bulk materials. For PPy nanotubes stability in strong alkaline media and aging were studied by AC and DC techniques. While conductivity of naturally aged samples after two years remained in the same order of magni- tude, after exposure to alkaline media or accelerated aging at high temperatures, conductivity decreased several orders of magnitude. Degraded material exhibited strong disorder and the transport model was completely changed. Despite severe treatment electrical properties were still comparable to other as-prepared mate- rials. Finally, an application example as ammonia sensor, the response of...Katedra makromolekulární fyzikyDepartment of Macromolecular PhysicsMatematicko-fyzikální fakultaFaculty of Mathematics and Physic
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