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1.
Editorial: combined water and heat integration in the process industries
Elvis Ahmetović, Ignacio E. Grossmann, Zdravko Kravanja, François Marechal, Jiri Klemeš, Luciana E. Savulescu, Dong Hongguang, 2022, predgovor, uvodnik, spremna beseda

Opis: Water and energy are resources that are used in large quantities in different sectors (domestic, agricultural, and industrial). Based on data on global water and energy consumption in the world over the recent past, as well as forecasts for the coming years, a continuous trend of increasing water and energy consumption can be observed. ...
Ključne besede: water integration, heat integration, systematic methods, pinch analysis, mathematical programming, heat-integrated water networks, optimisation, process industry
Objavljeno v DKUM: 18.08.2023; Ogledov: 356; Prenosov: 24
.pdf Celotno besedilo (505,83 KB)
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2.
Business model optmization based on value management principles - the case of Krka d.d.
Gregor Gavranič, 2017, diplomsko delo

Opis: The subsequent bachelor’s thesis comprises an investment report with equity valuation of Krka, d.d. company, the largest Slovenian company and one of the leading generic pharmaceutical companies in region. Overall, the financial sector is coping with low interest rates and more and more investors are willing to enter the capital markets directly. The Slovenian equity markets was struggling to pick up the pace after the last major financial crisis, which was almost 10 years ago. The bull trend in other major and biggest markets in the world is on to set new records day by day. We try to find out if the company under scrutiny is attractive for investors and what upside potential it has in the future. The analysis is presented trough most appropriate, popular and renowned techniques that surround equity research and is followed by the creation of final recommendation. Those are Discounted Cash Flow (DCF), Economic Value Added (EVA), Dividend Discount Model (DDM), Relative Multiples Valuation (RMV). Additionally, the approaches like Porter’s five forces analysis, SWOT analysis, Sensitivity analysis, Altman Z-score, Piotroski F-score, Beneish M-score, and Monte Carlo Simulation (MSC) were made. Since equity markets provide a bigger risk for investors, we try to investigate how risky is a particular company and sector. The investment risks and Weighted Average Cost of Capital (WACC) will help us do that. Risks and the future business surrounding also include macroeconomic analysis, which is also performed and helps us understand the topic under discussion better.. The key part of the thesis presents the building of financial valuation model with many variables and weighting it accordingly. The final fair value price is set and commented. In the conclusion, we summarise all our findings. Furthermore, some relevant facts are exposed and projected into the forecasted period. At the end we can conclude that the Value-based Management (VBM) gives clear result and projects a path for future development. The company that was used for the research is a perfect example how VBM methods used for valuation can provide us with broader picture and inform investors about the company. On the other hand, the methods can also provide a large source of information that can be useful to the company’s management.
Ključne besede: Macroeconomic analysis, valuation methods, Monte Carlo simulation, intrinsic value, risk profile
Objavljeno v DKUM: 30.11.2017; Ogledov: 2996; Prenosov: 304
.pdf Celotno besedilo (5,11 MB)

3.
Scaffold hopping and bioisosteric replacements based on binding site alignments
Samo Lešnik, Janez Konc, Dušanka Janežič, 2016, izvirni znanstveni članek

Opis: Bioisosteric replacements and scaffold hopping play an important role in modern drug discovery and design, as they enable the change of either a core scaffold or substitutes in a drug structure, thereby facilitating optimization of pharmacokinetic properties and patenting, while the drug retains its activity. A new knowledge-based method was developed to obtain bioisosteric or scaffold replacements based on the extensive data existing in the Protein Data Bank. The method uses all-against-all ProBiS-based protein superimposition to identify ligand fragments that overlap in similar binding sites and could therefore be considered as bioisosteric replacements. The method was demonstrated on a specific example of drug candidate – a nanomolar butyrylcholinesterase inhibitor, on which bioisosteric replacements of the three ring fragments were performed. The new molecule containing bioisosteric replacements was evaluated virtually using AutoDock Vina; a similar score for the original and the compound with replacements was obtained, suggesting that the newly designed bioisostere compound might retain the potency of the original inhibitor.
Ključne besede: bioisosteres, scaffold hopping, protein alignment, ProBiS, drug design, analysis methods, matter structure, modelling
Objavljeno v DKUM: 05.07.2017; Ogledov: 1188; Prenosov: 417
.pdf Celotno besedilo (2,30 MB)
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4.
Role of magnesium ions in the reaction mechanism at the interface between Tm1631 protein and its DNA ligand
Mitja Ogrizek, Janez Konc, Urban Bren, Milan Hodošček, Dušanka Janežič, 2016, izvirni znanstveni članek

Opis: A protein, Tm1631 from the hyperthermophilic organism Thermotoga maritima belongs to a domain of unknown function protein family. It was predicted that Tm1631 binds with the DNA and that the Tm1631–DNA complex is an endonuclease repair system with a DNA repair function (Konc et al. PLoS Comput Biol 9(11): e1003341, 2013). We observed that the severely bent, strained DNA binds to the protein for the entire 90 ns of classical molecular dynamics (MD) performed; we could observe no significant changes in the most distorted region of the DNA, where the cleavage of phosphodiester bond occurs. In this article, we modeled the reaction mechanism at the interface between Tm1631 and its proposed ligand, the DNA molecule, focusing on cleavage of the phosphodiester bond. After addition of two Mg2+ ions to the reaction center and extension of classical MD by 50 ns (totaling 140 ns), the DNA ligand stayed bolted to the protein. Results from density functional theory quantum mechanics/molecular mechanics (QM/MM) calculations suggest that the reaction is analogous to known endonuclease mechanisms: an enzyme reaction mechanism with two Mg2+ ions in the reaction center and a pentacovalent intermediate. The minimum energy pathway profile shows that the phosphodiester bond cleavage step of the reaction is kinetically controlled and not thermodynamically because of a lack of any energy barrier above the accuracy of the energy profile calculation. The role of ions is shown by comparing the results with the reaction mechanisms in the absence of the Mg2+ ions where there is a significantly higher reaction barrier than in the presence of the Mg2+ ions.
Ključne besede: methods of analysis, computer science, magnesium ions, preteins, DNA
Objavljeno v DKUM: 26.06.2017; Ogledov: 1119; Prenosov: 437
.pdf Celotno besedilo (2,91 MB)
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