Search results for "Linear"
showing 10 items of 7165 documents
Investigation of Phosphorylation-Induced Folding of an Intrinsically Disordered Protein by Coarse-Grained Molecular Dynamics
2021
Apart from being the most common mechanism of regulating protein function and transmitting signals throughout the cell, phosphorylation has an ability to induce disorder-to-order transition in an intrinsically disordered protein. In particular, it was shown that folding of the intrinsically disordered protein, eIF4E-binding protein isoform 2 (4E-BP2), can be induced by multisite phosphorylation. Here, the principles that govern the folding of phosphorylated 4E-BP2 (pT37pT46 4E-BP2(18–62)) are investigated by analyzing canonical and replica exchange molecular dynamics trajectories, generated with the coarse-grained united-residue force field, in terms of local and global motions and the time…
High-accuracy extrapolated ab initio thermochemistry. II. Minor improvements to the protocol and a vital simplification
2006
The recently developed high-accuracy extrapolated ab initio thermochemistry method for theoretical thermochemistry, which is intimately related to other high-precision protocols such as the Weizmann-3 and focal-point approaches, is revisited. Some minor improvements in theoretical rigor are introduced which do not lead to any significant additional computational overhead, but are shown to have a negligible overall effect on the accuracy. In addition, the method is extended to completely treat electron correlation effects up to pentuple excitations. The use of an approximate treatment of quadruple and pentuple excitations is suggested; the former as a pragmatic approximation for standard cas…
Density functional theory (DFT) prediction of structural and spectroscopic parameters of cytosine using harmonic and anharmonic approximations
2015
The applicability of popular and efficient B3LYP hybrid density functional and medium-size Pople-type basis set in combination with computationally expensive anharmonic model to obtain more accurate theoretical structure, vibrational frequencies and GIAO NMR parameters of cytosine was tested. We report on prediction of cytosine equilibrium (R e ) and rovibrationally averaged (R v ) structures and vibrational frequencies in the gas phase and DMSO solution using density functional theory combined with 6-311++G** basis set. The harmonic and anharmonic vibrational frequencies (using second-order vibrational perturbation theory, VPT2) were critically discussed. In comparison with initial harmoni…
From pseudo-bosons to pseudo-Hermiticity via multiple generalized Bogoliubov transformations
2016
We consider the special type of pseudo-bosonic systems that can be mapped to standard bosons by means of generalized Bogoliubov transformation and demonstrate that a pseudo-Hermitian systems can be obtained from them by means of a second subsequent Bogoliubov transformation. We employ these operators in a simple model and study three different types of scenarios for the constraints on the model parameters giving rise to a Hermitian system, a pseudo-Hermitian system in which the second the Bogoliubov transformations is equivalent to the associated Dyson map and one in which we obtain D-quasi bases.
Relativistic coupled-cluster calculations on XeF6: Delicate interplay between electron-correlation and basis-set effects
2015
A systematic relativistic coupled-cluster study is reported on the harmonic vibrational frequencies of the O(h), C(3v), and C(2v) conformers of XeF6, with scalar-relativistic effects efficiently treated using the spin-free exact two-component theory in its one-electron variant (SFX2C-1e). Atomic natural orbital type basis sets recontracted for the SFX2C-1e scheme have been shown to provide rapid basis-set convergence for the vibrational frequencies. SFX2C-1e as well as complementary pseudopotential based computations consistently predicts that both O(h) and C(3v) structures are local minima on the potential energy surface, while the C(2v) structure is a transition state. Qualitative disagre…
Study on the Effects of Pseudorandom Generation Quality on the Performance of Differential Evolution
2011
Experiences in the field of Monte Carlo methods indicate that the quality of a random number generator is exceedingly significant for obtaining good results. This result has not been demonstrated in the field of evolutionary optimization, and many practitioners of the field assume that the choice of the generator is superfluous and fail to document this aspect of their algorithm. In this paper, we demonstrate empirically that the requirement of high quality generator does not hold in the case of Differential Evolution.
Considerations on correlations in shift-register pseudorandom number generators and their removal
1997
Abstract We present a simple calculation quantitatively explaining the triplet correlations in the popular shift-register random number generator “R250”, which were recently observed numerically by Schmid and Wilding, and are known from general analysis of this type of generator. Starting from these considerations, we discuss various methods to remove these correlations by combining different shift-register generators. We implement and test a particularly simple and fast version, based on an XOR combination of two independent shift-register generators with different time lags. The results indicate that this generator has much better statistical properties than R250, while being only a facto…
Working Alliance Inventory applied to Virtual and Augmented Reality (WAI-VAR): Psychometrics and Therapeutic Outcomes
2015
This study examines the psychometric properties of the Working Alliance Inventory-Short (WAI-S) adaptation to Virtual Reality (VR) and Augmented Reality (AR) therapies (WAI-VAR). The relationship between the therapeutic alliance with VR and AR and clinically significant change (CSC) is also explored. Seventy-five patients took part in this study (74.7% women, Mage= 34.41). Fear of flying and adjustment disorder patients received VR therapy, and cockroach phobia patients received AR therapy. Psychometric properties, CSC, one-way ANOVA, Spearman’s Correlations and Multiple Regression were calculated. The WAI-VAR showed a unidimensional structure, high internal consistency and adequate converg…
Public administration sustainability and its organizational basis
2019
Benefiting from a novel data set spanning nearly half a century, this study probes the sustainability of public governance. Theoretically, it examines how sustainable public governance rests on its organizational fabric. The study illuminates how organizational factors systematically influence decision-making behaviour and thus public governance sustainability. Moreover, the study argues that since organizational structure is amendable to deliberate manipulative change, it may thus be an important design instrument of the context of choice in public governance. Accordingly, the article offers an avenue to build bridges between the academic and practitioner worlds of public administration. E…
The Influence of Entrepreneurial Learning in New Firms’ Performance: A Study in Costa Rica
2014
The creation of new firms is important for the economy, and entrepreneurial learning is essential for the performance of new firms. We contribute to existing knowledge by combining these two topics and considering a third one: The role of multinational companies (MNCs) as a source of learning for the entrepreneur. This approach has rarely been taken in the literature. We investigated the performance of a group of young companies created by former employees of MNCs and their relationship with entrepreneurial learning in such companies. The study was based on a sample of 175 former employees of MNCs in Costa Rica, who founded their own firm between 2001 and 2007. The control group was formed …