Bakgrund: Flera studier har utforskat effekterna portföljbolag utsätts för under ägandeperioden och i samband med tiden efter avyttring, men ingen har studerat PE- och VCaktörernas effekt på portföljbolagens innovation i Sverige. I aktörernas strävan att avyttra portföljbolagen till högre säljmultipel, befarar forskare att negativa konsekvenser till följd av sponsorskapet kan uppstå. Kritik har riktats mot PE- och VC- bolagens kortsiktiga fokus på lönsamhet och även att ökad kommersialiseringstakt kan resultera i negativa utkomster för portföljbolag på längre sikt. Kan det vara så att innovation, en grundpelare i ett företags långsiktiga prestation, försämras efter PE- och VC-sponsorernas aktiva ägandeperiod? Syfte: Studiens syfte är att analysera om svenska portföljbolags innovationsnivå påverkas av att tidigare ha varit PE- eller VC-sponsrade inför en IPO. Syftet är även att analysera sambandet mellan portföljbolagens innovationsnivå och PE- och VC-bolagens ägande. Metod: Studien genomfördes med en kvantitativ metod och med en deduktiv ansats. Innovation kvantifierades som antal patentansökningar och eventstudien använde paneldataanalys för att identifiera och analysera samband mellan PE- och VC-ägandeskap och patentering efter avyttring via IPO. Resultat: Studien finner ett signifikant negativt samband mellan PE-ägande och innovationsnivån i portföljbolagen efter IPO. Sambandet baseras på en observerad avtagande effekt sett till antal ansökta patent efter avyttringsåret, vilket studien menar indikerar på en minskad innovationsnivå. Det återfinns inget signifikant samband mellan VC-ägande och innovationsnivån efter IPO. Studiens slutsats är ett bidrag till det komplexa och flitigt omdiskuterade forskningsområdet innovation, ett område som kräver både resurser och samarbeten för att kunna fastslå brett generaliserbara lagar om hur innovation fungerar. / Background: Several studies have explored the effects that portfolio companies are exposed to during the ownership period, and in connection with the time after divestment, but none have studied the effects of PE and VC companies on innovation in Sweden. In the companies' quest to divest the portfolio companies to higher sales multiples, researchers fear that negative consequences as a result of the sponsorship may arise. Criticism has been directed at the PE and VC companies' short-term focus on profitability, and that increased rates of commercialization may result in negative outcomes for portfolio companies in the long term. Could it be that innovation, a key pillar of a company's long-term performance, is deteriorating after the PE- and VC- sponsors' active ownership period? Purpose: The purpose of the study is to analyze whether Swedish portfolio companies' innovation level is affected by having previously been PE- or VC-sponsored prior an IPO. The purpose is also to analyze the relationship between the portfolio companies' innovation level and the ownership of the PE and VC companies. Methodology: The study was conducted using a quantitative method and with a deductive approach. Innovation was quantified as the number of patent applications and the event study used panel data analysis to identify and analyze the relationship between PE and VC ownership and patenting after divestment via IPO. Conclusion: The study finds a significant negative relationship between PE ownership and the level of innovation in the portfolio companies after IPO. The relationship is based on an observed declining effect in the number of patents applied for after the year of sale, which the study suggests indicates a reduced level of innovation. There is no significant relationship between VC-ownership and the level of innovation after IPO. The study's conclusion is a contribution to the complex and frequently debated research area of innovation, an area that requires further resources and collaborations to establish broad generalizable laws on how innovation works.

The aim of this study is to investigate the relation between venture capital and the number of high growth firms. Previous research has covered the relation at the firmlevel where the positive effect of venture capital on innovation, firm growth and economic growth has been established. However, the research field have been lacking a more aggregated approach. With a fixed effects panel regression with the number of high growth firms as the dependent variable and the amount of venture capital as the key independent variable, this study is conducted at the country-level with a panel of 20 countries. The study yield no significant results except the positive effect of GDP per capita. The conclusion is that the data available today is not ready for this level of aggregation as it captures to much noise with regards to other factors affecting firm growth in a country. Growth in employment might also be an outdated proxy to measure firm growth as today's modern firms are not as dependent on a large number of employees to scale as in the past. / Målet med denna studie är att undersöka relationen mellan riskkapital och snabbväxande företag. Tidigare studier har undersökt relationen på företagsnivå där riskkapitalets positiva effekt på innovation, firmatillväxt och ekonomisk tillväxt har påvisats. Dock har forskningsfältet saknat ett tillvägagångssätt på en mer aggregerad nivå. Med en fixed effects-modell applicerad på paneldata med en beroende variabel bestående av antalet snabbväxande företag och en oberoende variabel bestående av mängden riskkapital, undersöks relationen på landnivå med ett urval av 20 länder. Studien visar inga signifikanta resultat bortsätt från kontrollvariabeln BNP per capita som är positiv och signifikant. Slutsatsen i arbetet är att den data som finns tillgänglig idag inte är mogen för studier på en aggregerad landnivå då brus i form av andra faktorer som påverkar snabbväxande företag i ett land fångas upp. Företagstillväxt mätt i tillväxt i antalet anställda i ett företag kan även vara en föråldrad metod. Dagens moderna företag präglade av affärsmodeller som inte kväver arbetskraft för att skala upp verksamheten på samma sätt som företag traditionellt gjort historiskt.

Die vorliegende Habilitationsschrift bespricht aktuelle Ergebnisse zur Struktur und Reaktivität von Übergangsmetalloxidoberflächen. Es werden eingangs Grundlagen zur Berechnung von Eigenschaften von Oberflächen mittels Dichtefunktionaltheorie vorgestellt. Des Weiteren werden anhand von drei untersuchten Oxiden, nämlich dem Vanadium(III)-oxid, dem Cer(IV)-oxid, und dem Eisen(II,III)-oxid, der aktuelle Forschungsstand im Hinblick auf Oberflächenstruktur und Reaktivität von Phasengrenzen, wie z.B. der Phasengrenze zwischen Vanadium(V)-oxid und Cer(IV)-oxid und der Phasengrenze zwischen Wasser und Eisen(II,III)-oxid dargelegt. / The present habilitation thesis discusses results on structure and reactivity of transition metal oxide surfaces obtained using state-of-the-art density functional theory methods. First, fundamental issues of density functional theory are presented. Furthermore, the current state in research with respect to surface structure on one hand and reactivities of interfaces between different oxides like vanadium(III) and cerium(IV) oxide or water and iron(II,III) oxide on the other hand are developed.

DieMenschheit ist vielfältigen chemischenWirkstoffen ausgesetzt – zum Beispiel durch Kosmetika und Pharmazeutika sowie durch viele andere chemische Quellen. Es wird angenommen, dass diese stetige Exposition mit Chemikalien gesundheitliche Beeinträchtigungen bei Menschen hervorruft. Zudem haben Regulierungsbehörden aus Europa und den USA festgestellt, dass es ein Risiko gibt, welches mit der kombinierten Exposition durch mehrere Chemikalien im Zusammenhang steht. Mögliche Kombinationen von Tausenden Wirkstoffen zu testen, ist sehr zeitaufwendig und nicht praktikabel. Das Hauptanliegen dieser Arbeit ist es, die Probleme von Off-target-Effekten chemischer Strukturen zu benennen – mit den Mitteln der Chemieinformatik, der strukturellen Bioinformatik sowie unter Berücksichtigung von computerbasierten, systembiologischen Ansätzen. Diese Dissertation ist in vier Hauptprojekte eingeteilt. ImProjekt I (Kapitel 3)wurde ein neuartiger Ensemble-Ansatz basierend auf der strukturellen Ähnlichkeit von chemischenWirkstoffen und Bestimmungen von toxischen Fragmenten implementiert,um die orale Toxizität bei Nagetieren vorherzusagen. Im Projekt II (Kapitel 4) wurden – auf der Grundlage von Daten des Tox21 Wettbewerbs – unterschiedliche Machine-Learning Modelle entwickelt und verglichen, um die Komponenten vorherzusagen, die in den toxikologischen Stoffwechselwegen mit Zielmolekülen interagieren von target-spezifischenWirkstoffen vorherzusagen. In Projekt III (Kapitel 5) wird ein neuartiger Ansatz beschrieben, welcher das dreigliedrige Konzept aus computerbasierter Systembiologie, Chemieinformatik und der strukturellen-Bioinformatik nutzt, um Medikamente zu bestimmen, welche das metabolische Syndrom hervorrufen. In Projekt IV (Kapitel 6) wurde in silico ein Screening Protokoll entwickelt, welches die strukturelle Ähnlichkeit, die pharmakophorischen Eigenschaften und die Überprüfung von computerbasierten Docking Studien berücksichtigt. / Exposure to various chemicals agents through cosmetics, medications, preserved food, environments and many other sources have resulted in serious health issues in humans. Additionally, regulatory authorities from Europe and United States of America have recognized the risk associated with combined exposure to multiple chemicals. Testing all possible combinations of these thousands of compounds is impractical and time consuming. The main aim of the thesis is to address the problem of off-targets effects of chemical structures by applying and developing cheminformatics, structural bioinformatics and computational systems biology approaches. This dissertation is divided into four main projects representing four different computational methods to aid different level of toxicological investigations. In project I (chapter 3) a novel ensemble approach based on the structural similarity of the chemical compounds and identifications of toxic fragments was implemented to predict rodent oral toxicity. In project II (chapter 4) different machine learning models were developed and compared using Tox 21 challenge 2014 data, to predict the outcomes of the compounds that have the potential to interact with the targets active in toxicological pathways. In project III (chapter 5) a novel approach integrating the trio concept of ’computational system biology, cheminformatics and structural bioinformatics’ to predict drugs induced metabolic syndrome have been described. In project IV (chapter 6) a in silico screening protocol was established taking into the structurally similarity, pharmacophoric features and validation using computational docking studies. This approach led to the identification of novel binding site for acyclovir in the peptide binding groove of the human leukocyte antigen (HLA) specific allele.

The South African economy, which is largely based on heavy industry such as minerals extraction and processing, is by nature very energy intensive. Based on the abundance of coal resources, electricity in South Africa remains amongst the cheapest in the world. Whilst the low electricity price has contributed towards a competitive position, it has also meant that our existing electricity supply is often taken for granted. The economic and environmental benefits of energy efficiency have been well documented. Worldwide, nations are beginning to face up to the challenge of sustainable energy - in other words to alter the way that energy is utilised so that social, environmental and economic aims of sustainable development are supported. South Africa as a developing nation recognises the need for energy efficiency, as it is the most cost effective way of meeting the demands of sustainable development. South Africa, with its unique economic, environmental and social challenges, stands to benefit the most from implementing energy efficiency practices. The Energy Efficiency Strategy for South Africa takes its mandate from the South African White Paper on Energy Policy. It is the first consolidated governmental effort geared towards energy efficiency practices throughout South Africa. The strategy allows for the immediate implementation of low-cost and no-cost interventions, as well as those higher-cost measures with short payback periods. An initial target has been set for an across sector energy efficiency improvement of 12% by 2014. Thermal and energy system simulation is globally recognised as one of the most effective and powerful tools to improve overall energy efficiency. However, because of the usual extreme mathematical nature of most simulation algorithms, coupled with the historically academic environment in which most simulation software is developed, valid perceptions exist that system simulation is too time consuming and cumbersome. It is also commonly known that system simulation is only effective in the hands of highly skilled operators, which are specialists in their prospective fields. Through previous work done in the field, and the design of a dynamic thermal and energy system simulation scheme for cross industry applications, it was shown that system simulation has evolved to such an extent that these perceptions are not valid any more. The South African mining and commercial building industries are two of the major consumers of electricity within South Africa. By improving energy efficiency practices within the building and mining industry, large savings can be realised. An extensive investigation of the literature showed that no general suitable computer simulation software for cross industry mining and building thermal and energy system simulation could be found. Because the heating, ventilation and air conditioning (HVAC) of buildings, closely relate to the ventilation and cooling systems of mines, valuable knowledge from this field was used to identify the requirements and specifications for the design of a new single cross industry dynamic integrated thermal and energy system simulation tool. VISUALQEC was designed and implemented to comply with the needs and requirements identified. A new explicit system component model and explicit system simulation engine, combined with a new improved simulation of mass flow through a system procedure, suggested a marked improvement on overall simulation stability, efficiency and speed. The commercial usability of the new simulation tool was verified for building applications by doing an extensive building energy savings audit. The new simulation tool was further verified by simulating the ventilation and cooling (VC) and underground pumping system of a typical South African gold mine. Initial results proved satisfactory but, more case studies to further verify the accuracy of the implemented cross industry thermal and energy system simulation tool are needed. Because of the stable nature of the new VISUALQEC simulation engine, the power of the simulation process can be further extended to the mathematical optimisation of various system variables. In conclusion, this study highlighted the need for new simulation procedures and system designs for the successful implementation and creation of a single dynamic thermal and energy system simulation tool for cross industry applications. South Africa should take full advantage of the power of thermal and energy system simulation towards creating a more energy efficient society. / Thesis (Ph.D. (Mechanical Engineering))--North-West University, Potchefstroom Campus, 2005.

The South African economy, which is largely based on heavy industry such as minerals extraction and processing, is by nature very energy intensive. Based on the abundance of coal resources, electricity in South Africa remains amongst the cheapest in the world. Whilst the low electricity price has contributed towards a competitive position, it has also meant that our existing electricity supply is often taken for granted. The economic and environmental benefits of energy efficiency have been well documented. Worldwide, nations are beginning to face up to the challenge of sustainable energy - in other words to alter the way that energy is utilised so that social, environmental and economic aims of sustainable development are supported. South Africa as a developing nation recognises the need for energy efficiency, as it is the most cost effective way of meeting the demands of sustainable development. South Africa, with its unique economic, environmental and social challenges, stands to benefit the most from implementing energy efficiency practices. The Energy Efficiency Strategy for South Africa takes its mandate from the South African White Paper on Energy Policy. It is the first consolidated governmental effort geared towards energy efficiency practices throughout South Africa. The strategy allows for the immediate implementation of low-cost and no-cost interventions, as well as those higher-cost measures with short payback periods. An initial target has been set for an across sector energy efficiency improvement of 12% by 2014. Thermal and energy system simulation is globally recognised as one of the most effective and powerful tools to improve overall energy efficiency. However, because of the usual extreme mathematical nature of most simulation algorithms, coupled with the historically academic environment in which most simulation software is developed, valid perceptions exist that system simulation is too time consuming and cumbersome. It is also commonly known that system simulation is only effective in the hands of highly skilled operators, which are specialists in their prospective fields. Through previous work done in the field, and the design of a dynamic thermal and energy system simulation scheme for cross industry applications, it was shown that system simulation has evolved to such an extent that these perceptions are not valid any more. The South African mining and commercial building industries are two of the major consumers of electricity within South Africa. By improving energy efficiency practices within the building and mining industry, large savings can be realised. An extensive investigation of the literature showed that no general suitable computer simulation software for cross industry mining and building thermal and energy system simulation could be found. Because the heating, ventilation and air conditioning (HVAC) of buildings, closely relate to the ventilation and cooling systems of mines, valuable knowledge from this field was used to identify the requirements and specifications for the design of a new single cross industry dynamic integrated thermal and energy system simulation tool. VISUALQEC was designed and implemented to comply with the needs and requirements identified. A new explicit system component model and explicit system simulation engine, combined with a new improved simulation of mass flow through a system procedure, suggested a marked improvement on overall simulation stability, efficiency and speed. The commercial usability of the new simulation tool was verified for building applications by doing an extensive building energy savings audit. The new simulation tool was further verified by simulating the ventilation and cooling (VC) and underground pumping system of a typical South African gold mine. Initial results proved satisfactory but, more case studies to further verify the accuracy of the implemented cross industry thermal and energy system simulation tool are needed. Because of the stable nature of the new VISUALQEC simulation engine, the power of the simulation process can be further extended to the mathematical optimisation of various system variables. In conclusion, this study highlighted the need for new simulation procedures and system designs for the successful implementation and creation of a single dynamic thermal and energy system simulation tool for cross industry applications. South Africa should take full advantage of the power of thermal and energy system simulation towards creating a more energy efficient society. / Thesis (Ph.D. (Mechanical Engineering))--North-West University, Potchefstroom Campus, 2005.

Even before the spread of COVID-19 video conferencing software has seen a steady rise in use. Due to their convenient way of offering a way of seeing the other participants live while talking to them, it is quite easy to see why this kind of software became more and more used throughout the years. Now, during the pandemic, video conferencing software is more used than ever before, especially in learning environments. Nevertheless, studies show that student engagement is rather low with university students who take part in online learning. Throughout this paper, we venture into discovering the reasons behind this lack of engagement and how it can be improved from a User Experience Design standpoint. With findings resulted from several previous studies and identified student problems and needs from those papers we created a prototype to test which features and design elements affected student engagement.

Awareness of vehicles’ surrounding conditions is important in today’s intelligent transportation system. A wide range of effort has been put in to deploy Vehicular Communication (VC) systems to make driving conditions safer and more efficient. Vehicles are aware of their surroundings with the help of authenticated safety beacons in VC systems. Since vehicles act according to the information conveyed by such beacons, verification of beacons plays an important role in becoming aware of and predicting the status of the sender vehicle. The idea of implementing secure mechanisms to deal with a high rate of incoming beacons and processing them with high efficiency becomes a very important part of the whole VC network. The goal of this work was to implement a scheme that deals with a high rate of the incoming beacon, preserve non-repudiation of the accepted messages which contains information about the current and near-future status of the sender vehicle, and at the same time keep the computation overhead as low as possible. Along with this, maintaining user privacy from a legal point of view as well as from a technical perspective by implementing privacy-enhancing technologies. These objectives were achieved by the introduction of Timed Efficient Stream Loss-Tolerant Authentication (TESLA), periodic signature verification, and cooperative verification respectively. Four different scenarios were implemented and evaluated, starting and building upon the baseline approach. Each approach addressed the problems that were aimed at this work and results show improved scalability and efficiency with the introduction of TESLA, periodic signature verification, and cooperative verification. / Medvetenheten om fordons omgivande förhållanden är viktig i dagens intelligenta transportsystem. Ett stort antal ansträngningar har lagts ned för att distribuera VC system för att göra körförhållandena säkrare och effektivare. Fordon är medvetna om sin omgivning med hjälp av autentiserade säkerhetsfyrar i VC system. Eftersom fordon agerar enligt den information som förmedlas av sådana fyrar, spelar verifiering av fyrar en viktig roll för att bli medveten om och förutsäga avsändarfordonets status. Idén att implementera säkra mekanismer för att hantera en hög frekvens av inkommande fyrar och bearbeta dem med hög effektivitet blir en mycket viktig del av hela VC nätverket. Målet med detta arbete var att implementera ett schema som behandlar en hög hastighet för det inkommande fyren, bevara icke-förkastelse av de accepterade meddelandena som innehåller information om den aktuella och närmaste framtida statusen för avsändarfordonet och samtidigt håll beräkningen så låg som möjligt. Tillsammans med detta upprätthåller användarnas integritet ur juridisk synvinkel såväl som ur ett tekniskt perspektiv genom att implementera integritetsförbättrande teknik. Dessa mål uppnåddes genom införandet av TESLA, periodisk signatur verifiering respektive samarbets verifiering. Fyra olika scenarier implementerades och utvärderades med utgångspunkt från baslinjemetoden. Varje tillvägagångssätt tog upp de problem som riktades mot detta arbete och resultaten visar förbättrad skalbarhet och effektivitet med införandet av TESLA, periodisk signatur verifiering och samarbets verifiering.

Diese Arbeit ist eine umfassende und systematische Untersuchung der Adsorption von Wasser auf der Fe2O3(0001)-Oberfläche. Sie deckt eine Vielzahl der Probleme auf, die während des Anfangs der Wasseradsorption auf den Übergangsmetalloxidoberflächen auftreten. Dazu gehören die Stabilität der reinen Oberfläche, die Rolle der Oberflächendefekte, der Einfluss der kristallographischen und elektronischen Strukturen, die elementare Kinetik der adsorbierten Arten von Wasser auf der Oberfläche, die Eigenschaften bei niedrigem und hohem Bedeckungsgrad und die Auswirkungen der Wasserstoffbrückenbindung auf die Adsorption und das XPS-Spektrum. Niedrige und hohe Bedeckungsgrade von 0.25 bis 1 Monolage werden untersucht, um die Grundlage für die folgende Erhöhung der Wasserbedeckung, die normalerweise in Experimenten beobachtet wird, zu ermitteln. Das Einzeladsorptionsregime wurde erweitert, um eine echte Wasserdampfumgebung mittels der Gibbs-Energie zu berücksichtigen. Die Ensemblemethode wurde benutzt, um die durchschnittlichen Werte der energisch entarteten Adsorptionskonfigurationen zu interpretieren. Der Abstandsmatrixansatz wurde entwickelt, um die statistische Analyse zu ermöglichen. Die Methode reduziert mithilfe der Oberflächensymmetrie die Gesamtzahl der Adsorptionskonfigurationen, die zu berücksichtigen sind. Das XPS-Spektrum wird für verschiedene Wasserdampftemperaturen und Drücke simuliert. Es wird eine gute Übereinstimmung zwischen theoretischen und experimentellen Spektren erreicht und die geringen Unterschiede werden erklärt. Die Hauptmerkmale des XPS-Spektrums beim Anstieg von relativer Feuchtigkeit des Wasserdampfs werden beschrieben. Die Ähnlichkeiten und Unterschiede der Wasseradsorption auf Fe2O3 und Al2O3 werden betont und die wichtigsten Tendenzen werden abgeleitet. Auf Grund dieser Arbeit kann der Anfangsprozess der Fe2O3(0001)-Oberflächenbenetzung erklärt werden. / The present study is a comprehensive systematic theoretical investigation of the water adsorption on the Fe2O3(0001) surface. It covers a broad number of problems inherent to the initial stage of the water adsorption on the transition metal oxide surface: clean surface stability, the influence of surface oxygen defects, the role of the crystallographic and electronic structures on the adsorption configuration, elementary kinetics, the particular qualities of the low and high adsorption coverage regimes and the effect of the hydrogen bonding on adsorption and on the XPS spectra simulation. The low and high coverage regimes from 0.25 up to 1 monolayer water coverage were considered to form a basis for the following increase of water loading mainly observed in experiments. A single adsorption energy picture was expanded to take into account the water vapour environment through the Gibbs free energy. The statistical ensemble was employed to classify and interpret the averaged values of the adsorption configurations set rather than the ``invisible'' in experiment quantities intrinsic to the particular single adsorption configuration. In order to make the statistical analysis feasible an effective distance matrix scheme was developed. It helped to reduce the total number of structures to consider without loss of generality by virtue of the surface space symmetry. Based on the statistical contribution of each individual adsorption configuration, the O-1s XPS was simulated for the various water vapour environments. A good agreement between the simulated and experimental spectra was found. Wherever it was important, the similarities and differences between water adsorption on the Fe2O3, Al2O3 and Fe3O4 surfaces were stressed and the main tendencies were deduced. Based on the present study, the whole picture of the initial stage of the Fe2O3(0001) surface wetting process was established.

Submitted by WELDER FRANZINI AMARAL CALLERA null (weldercallera@hotmail.com) on 2017-08-28T21:25:00Z No. of bitstreams: 1 TESE - Welder F A Callera OK.pdf: 2324966 bytes, checksum: 979c488a0e341117b537d2d5a1ec77b2 (MD5) / Rejected by Luiz Galeffi (luizgaleffi@gmail.com), reason: Solicitamos que realize uma nova submissão seguindo a orientação abaixo: O arquivo submetido está sem a ficha catalográfica. A versão submetida por você é considerada a versão final da dissertação/tese, portanto não poderá ocorrer qualquer alteração em seu conteúdo após a aprovação. Corrija esta informação e realize uma nova submissão contendo o arquivo correto. Agradecemos a compreensão. on 2017-08-29T18:03:23Z (GMT) / Submitted by WELDER FRANZINI AMARAL CALLERA null (weldercallera@hotmail.com) on 2017-08-29T18:41:29Z No. of bitstreams: 1 TESE - Welder F A Callera OK.pdf: 2349810 bytes, checksum: 0b00e94e2ccb5b74f2521ba559748736 (MD5) / Approved for entry into archive by Luiz Galeffi (luizgaleffi@gmail.com) on 2017-08-29T18:53:53Z (GMT) No. of bitstreams: 1 callera_wfa_dr_araiq.pdf: 2349810 bytes, checksum: 0b00e94e2ccb5b74f2521ba559748736 (MD5) / Made available in DSpace on 2017-08-29T18:53:53Z (GMT). No. of bitstreams: 1 callera_wfa_dr_araiq.pdf: 2349810 bytes, checksum: 0b00e94e2ccb5b74f2521ba559748736 (MD5) Previous issue date: 2017-08-04 / Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES) / Esta tese de doutoramento apresentou o entendimento de processos redox enzimáticos, detalhando o mecanismo envolvido na troca eletrônica, a qual resulta na formação de um produto, por catálise enzimática. Observou-se a influência de um eletrodo sob a ação de um potencial estacionário aplicado (E) na reação enzima/substrato. Realizou-se eletroanálises, como: Voltametria Cíclica (VC) e Espectroscopia de Impedância Eletroquímica (EIE), para a penicilinase. Os resultados obtidos dão indícios de que a reação enzimática se beneficia de determinados potenciais, pois o parâmetro utilizado, Rct, resistência à transferência de cargas, sugere que ocorre maior troca eletrônica em alguns potenciais ótimos (faixa de -0,3 a -0,5 V). A Simulação Molecular serviu para estudar o comportamento atomístico por métodos clássicos (Dinâmica Molecular – DM) para as condições impostas experimentalmente, esclarecendo o mecanismo de reação enzimática por métodos quânticos (DFT – Teoria do Funcional de Densidade) e híbridos (QM/MM), cabendo salientar que a penicilinase não pertence à classe das enzimas oxirredutivas. / This doctoral thesis presented the understanding of enzymatic redox processes, detailing the mechanism involved in the electronic exchange, which results in the formation of a product by enzymatic catalysis. The influence of an electrode under the action of an applied stationary potential (E) on the enzyme/substrate reaction was observed. Electroanalysis was performed, such as: Cyclic Voltammetry (VC) and Electrochemical Impedance Spectroscopy (EIS), for the penicilinase. The results obtained indicate that the enzymatic reaction benefits from certain potentials, since the parameter used, Rct, resistance to the transfer of charges, suggests that there is greater electronic exchange in some optimal potentials (range the -0.3 to -0.5 V). The Molecular Simulation was used to study the atomistic behavior by classical methods (Molecular Dynamics - DM) for experimentally imposed conditions, clarifying the mechanism of enzymatic reaction by quantum methods (DFT) and hybrids (QM/MM). That penicillinase does not belong to the class of oxidoreductive enzymes.