Search results for "Computation"
showing 10 items of 7362 documents
Network-Based Computational Techniques to Determine the Risk Drivers of Bank Failures During a Systemic Banking Crisis
2018
This paper employs a computational model of solvency and liquidity contagion assessing the vulnerability of banks to systemic risk. We find that the main risk drivers relate to the financial connections a bank has and the market concentration, apart from the size of the bank triggering the contagion, while balance sheets play only a minor role. We also find that market concentration might facilitate banks to withstand liquidity shocks better while exposing them to larger solvency chocks. Our results are validated through an out-of-sample forecasting that shows that both type I and type II prediction errors are reduced if we include network characteristics in our prediction model.
The influence of solvent on conformational properties of peptides with Aib residue—a DFT study
2017
The conformational propensities of the Aib residue on the example of two model peptides Ac-Aib-NHMe (1) and Ac-Aib-NMe2 (2), were studied by B3LYP and M06-2X functionals, in the gas phase and in the polar solvents. To verify the reliability of selected functionals, we also performed MP2 calculations for the tested molecules in vacuum. Polarizable continuum models (PCM and SMD) were used to estimate the solvent effect. Ramachandran maps were calculated to find all energy minima. Noncovalent intramolecular interactions due to hydrogen-bonds and dipole attractions between carbonyl groups are responsible for the relative stabilities of the conformers. In order to verify the theoretical results,…
Structural study of oxalamide compounds: 1H, 13C, and DFT calculations
2011
Abstract The conformational properties of some N-alkyl, N,N′-dialky, and tetraalkyloxalamides have been investigated, in vacuo and in solvent using DFT methods at the B3LYP/6-31G∗∗ computational level. Special emphasis has been given on oxalamides with substituents of the type –CH2CH2OH. In oxalamides with the N–H group (N-alkyl and N,N′-dialky), the most stable conformations are those in which the oxalamide moiety adopts a planar s-trans arrangement and the amide bonds are trans. A different situation appears in the case of tetraalkyloxalamides, in which the oxalamide moiety always adopts a skewed arrangement and there are conformations with similar energy. A careful study of 13C and 1H NM…
Interaction of explicit solvent with hydrophobic/philic/charged residues of a protein: Residue character vs. conformational context
1998
Molecular dynamics simulations of model solutes in explicit molecular water have recently elicited novel aspects of the strong nonpair additivity of the potential of mean force (PMF) and related solvent-induced forces (SIFs) and hydration. Here we present the results of the same type of work on SIFs acting on bovine pancreatic trypsin inhibitor (BPTI) at single residue/sidechain resolution. In this system, nonpair additivity and the consequent dependence of SIFs on the protein conformational context are sufficiently strong to overturn SIFs on some individual residues, relative to expectations based on their individual characters. This finding calls for a revisitation and offers a richer and…
Intramolecular proton transfer of serine in aqueous solution. Mechanism and energetics
2000
Serine amino acid in aqueous solution is theoretically studied at the B3PW91/6-31+G** level using a dielectric continuum solvent model. Neutral and zwitterionic structures in the gas phase and in solution are described and the proton-transfer mechanism is discussed. A neutral conformation in which the carboxyl hydrogen atom is already oriented toward the amino group seems to be the absolute energy minimum in the gas phase and the most stable neutral form in solution. The absolute energy minimum in solution is a zwitterionic form. The energy barrier for proton transfer is predicted to be very small, in particular when zero-point-energy contributions are added. Our calculations allow the dyna…
A systems biology perspective on cholangiocellular carcinoma development: focus on MAPK-signaling and the extracellular environment.
2008
Background/Aims Multiple genes have been implicated in cholangiocellular carcinoma (CCC) development. However, the overall neoplastic risk is likely associated with a much lower number of critical physiological pathways. Methods To investigate this hypothesis, we extracted all published genetic associations for the development of CCC from PubMed (genetic association studies, but also studies associating genes and CCC in general, i.e. functional studies in cell lines, genetic studies in humans, knockout mice etc.) and integrated CCC microarray data. Results We demonstrated the MAPK pathway was consistently enriched in CCC. Comparing our data to genetic associations in HCC often successfully …
Suffix array and Lyndon factorization of a text
2014
Abstract The main goal of this paper is to highlight the relationship between the suffix array of a text and its Lyndon factorization. It is proved in [15] that one can obtain the Lyndon factorization of a text from its suffix array. Conversely, here we show a new method for constructing the suffix array of a text that takes advantage of its Lyndon factorization. The surprising consequence of our results is that, in order to construct the suffix array, the local suffixes inside each Lyndon factor can be separately processed, allowing different implementative scenarios, such as online, external and internal memory, or parallel implementations. Based on our results, the algorithm that we prop…
Designing alarm sounds for the control of a hydraulic platform
2011
The design of alarm sounds is a subtle yet important challenge. Our conceptions and stereotypes of what alarm sounds sound like are usually quite entrenched, which may be limiting the acceptance of new alarm sounds into the domain of traditional ones. This paper presents the design approaches undertaken for the case of redesigning a set of alarm and notification sounds. An analysis of the approaches' effectiveness, some design decisions, and other challenges faced are presented herein, while preliminary feedback on their effectiveness is discussed.
Cumulative-Sum-Based Localization of Sound Events in Low-Cost Wireless Acoustic Sensor Networks
2014
Wireless acoustic sensor networks (WASNs) are known for their potential applications in multiple areas, such as audio-based surveillance, binaural hearing aids or advanced acoustic monitoring. The knowledge of the spatial position of a source of interest is usually a requirement for many of these applications. Therefore, source localization is an important problem to be addressed in WASNs. Unfortunately, most localization algorithms need costly signal processing stages that prevent them from being implemented in low-cost sensor networks, requiring additional modules for signal acquisition and processing. This paper presents a low-complexity method for acoustic event detection and localizati…
Towards Axiomatic Basis of Inductive Inference
2001
The language for the formulation of the interesting statements is, of course, most important. We use first order predicate logic. Our main achievement in this paper is an axiom system which we believe to be more powerful than any other natural general purpose discovery axiom system. We prove soundness of this axiom system in this paper. Additionally we prove that if we remove some of the requirements used in our axiom system, the system becomes not sound. We characterize the complexity of the quantifier prefix which guaranties provability of a true formula via our system. We prove also that if a true formula contains only monadic predicates, our axiom system is capable to prove this formula…