Search results for " computation"
showing 10 items of 1478 documents
Reliable numerical solution of a class of nonlinear elliptic problems generated by the Poisson-Boltzmann equation
2020
We consider a class of nonlinear elliptic problems associated with models in biophysics, which are described by the Poisson-Boltzmann equation (PBE). We prove mathematical correctness of the problem, study a suitable class of approximations, and deduce guaranteed and fully computable bounds of approximation errors. The latter goal is achieved by means of the approach suggested in [S. Repin, A posteriori error estimation for variational problems with uniformly convex functionals. Math. Comp., 69:481-500, 2000] for convex variational problems. Moreover, we establish the error identity, which defines the error measure natural for the considered class of problems and show that it yields computa…
Time-dependent screening explains the ultrafast excitonic signal rise in 2D semiconductors
2020
We calculate the time evolution of the transient reflection signal in an MoS$_2$ monolayer on a SiO$_2$/Si substrate using first-principles out-of-equilibrium real-time methods. Our simulations provide a simple and intuitive physical picture for the delayed, yet ultrafast, evolution of the signal whose rise time depends on the excess energy of the pump laser: at laser energies above the A- and B-exciton, the pump pulse excites electrons and holes far away from the K valleys in the first Brillouin zone. Electron-phonon and hole-phonon scattering lead to a gradual relaxation of the carriers towards small $\textit{Active Excitonic Regions}$ around K, enhancing the dielectric screening. The acc…
On the Influence of Grammars on Crossover in Grammatical Evolution
2021
Standard grammatical evolution (GE) uses a one-point crossover (“ripple crossover”) that exchanges codons between two genotypes. The two resulting genotypes are then mapped to their respective phenotypes using a Backus-Naur form grammar. This article studies how different types of grammars affect the resulting individuals of a ripple crossover. We distinguish different grammars based on the expected number of non-terminals chosen when mapping genotype codons to phenotypes, \(B_{avg}\). The grammars only differ in \(B_{avg}\) but can express the same phenotypes. We perform crossover operations on the genotypes and find that grammars with \(B_{avg} > 1\) lead to high numbers of either very sm…
New Bioactive Peptides from the Mediterranean Seagrass Posidonia oceanica (L.) Delile and Their Impact on Antimicrobial Activity and Apoptosis of Hum…
2023
The demand for new molecules to counter bacterial resistance to antibiotics and tumor cell resistance is increasingly pressing. The Mediterranean seagrass Posidonia oceanica is considered a promising source of new bioactive molecules. Polypeptide-enriched fractions of rhizomes and green leaves of the seagrass were tested against Gram-positive (e.g., Staphylococcus aureus, Enterococcus faecalis) and Gram-negative bacteria (e.g., Pseudomonas aeruginosa, Escherichia coli), as well as towards the yeast Candida albicans. The aforementioned extracts showed indicative MIC values, ranging from 1.61 μg/mL to 7.5 μg/mL, against the selected pathogens. Peptide fractions were further analyzed thr…
New Bioprecursor Prodrugs of Sulfadiazine: Synthesis, X-ray Structure and Hirshfeld Analysis
2022
Sulphonamide motif is found extensively in numerous chemotherapeutic drug candidates, it acts by stopping the production of folate inside the bacterial cell. Current research has established the synthesis and characterization of new bioprecursor prodrugs of sulfadiazine. The first prodrug, 3, was synthesized via the coupling of diazonium salt of sulfadiazine with ethyl acetoacetate in AcONa at 0 °C. The second prodrug, sulfadiazine-pyrazole, 5, was furnished via cyclocondensation of the hydrazono derivative, 3, and 2-pyridyl hydrazine, 4. The generated data from the X-ray analysis is interpreted and refined to obtain the crystal structure of the target compound, 5. Density functional th…
On the suffix automaton with mismatches
2007
International audience; In this paper we focus on the construction of the minimal deterministic finite automaton S_k that recognizes the set of suffixes of a word w up to k errors. We present an algorithm that makes use of S_k in order to accept in an efficient way the language of all suffixes of w up to k errors in every window of size r, where r is the value of the repetition index of w. Moreover, we give some experimental results on some well-known words, like prefixes of Fibonacci and Thue-Morse words, and we make a conjecture on the size of the suffix automaton with mismatches.
Towards Automatic Testing of Reference Point Based Interactive Methods
2016
In order to understand strengths and weaknesses of optimization algorithms, it is important to have access to different types of test problems, well defined performance indicators and analysis tools. Such tools are widely available for testing evolutionary multiobjective optimization algorithms. To our knowledge, there do not exist tools for analyzing the performance of interactive multiobjective optimization methods based on the reference point approach to communicating preference information. The main barrier to such tools is the involvement of human decision makers into interactive solution processes, which makes the performance of interactive methods dependent on the performance of huma…
Theoretical and experimental studies of some main group compounds : from closed shell interactions to singlet diradicals and stable radicals
2012
Acquiring knowledge of different interactions within and between molecules is a fascinating undertaking as it not only deepens our understanding of chemical bonding but also offers insight into electronic structures, molecular properties and the connections between these two. This dissertation combines together three main group chemistry related topics within the aforementioned theme. Research presented in the first third of this dissertation describes wave function and density functional theory studies of weak inter- and intramolecular interactions in pnictogen-based dimers X3Pn···PnX3 (Pn = N-Bi; X = F-I), dithallenes RTlTlR (R = H, Me, tBu, Ph) and octachalcogen dications Ch82+ (Ch = S, …
A trie-based approach for compacting automata
2004
International audience; We describe a new technique for reducing the number of nodes and symbols in automata based on tries. The technique stems from some results on anti-dictionaries for data compression and does not need to retain the input string, differently from other methods based on compact automata. The net effect is that of obtaining a lighter automaton than the directed acyclic word graph (DAWG) of Blumer et al., as it uses less nodes, still with arcs labeled by single characters.
Connections Between Single-Level and Bilevel Multiobjective Optimization
2011
The relationship between bilevel optimization and multiobjective optimization has been studied by several authors and there have been repeated attempts to establish a link between the two. We unify the results from the literature and generalize them for bilevel multiobjective optimization. We formulate sufficient conditions for an arbitrary binary relation to guarantee equality between the efficient set produced by the relation and the set of optimal solutions to a bilevel problem. In addition, we present specially structured bilevel multiobjective optimization problems motivated by real-life applications and an accompanying binary relation permitting their reduction to single-level multiob…