Search results for "Theoretical"
showing 10 items of 11439 documents
DFT study of N–H···O hydrogen bond between model dehydropeptides and water molecule
2013
The strength of the hydrogen bond formed between a water molecule and two α,β-dehydroalanine derivatives including Ac-ΔAla-NMe2 (1) and Ac-ΔAla-NHMe (2) in comparison with standard amino acid Ac-Ala-NMe2 (3) is studied by density functional theory (with M06-2X and B3LYP functionals). Calculations were conducted for two different conformations of the peptides: extended (C5) and bent (β) with polyproline II backbone dihedral angles. The obtained results show that both dehydro and standard peptides in bent conformation form stronger hydrogen bonds with water than in the extended ones. Moreover, due to higher polarity of the N–H group of α,β-dehydroalanine residues, the H-bond in their complexe…
Dual emission of a bis(pyrene)-functionalized, perbenzylated beta-cyclodextrin
2008
A bis(pyrene)-functionalized β-cyclodextrin (1) has been prepared in two steps from perbenzylated β-cyclodextrin. This compound shows dual emission properties, which arise from the pyrenyl chromophores. Upon excitation of 1 at 355 nm, monomer blue fluorescence (386, 407 and 428 nm) is observed in DMSO solution, whereas excimer green fluorescence (477 nm) is seen upon addition of ≥20 vol% water in DMSO. This suggests that modified β-cyclodextrin 1 changes its shape in response to the environment. The sensing properties of 1 towards carboxylic acids and alcohols were investigated in H2O–DMSO (80 : 20 v/v). Monomer fluorescence is restored selectively by medium length normal carboxylic acids, …
Theozyme for antibody aldolases. Characterization of the transition-state analogueElectronic supplementary information (ESI) available: MP2/6-31G** e…
2003
A theozyme for antibody aldolases has been studied at the MP2/6-31G** computational level. Formation of two cooperative hydrogen-bonds between the acidic hydrogen atoms of the enamine and of a methanol molecule with the oxygen atom of the aldol acceptor markedly favors the C–C bond-formation associated with the aldol reaction. A comparative analysis of the geometry, the charge distribution and the shape of the molecular electrostatic potential of the transition structure (TS) with the covalent adduct, resulting from the reaction of methylamine and the β-diketone used as a hapten allows us to characterize the transition-state analogue (TSA) generated at immunization. This finding allows us t…
Bhabha Scattering and a special pencil of K3 surfaces
2018
We study a pencil of K3 surfaces that appeared in the $2$-loop diagrams in Bhabha scattering. By analysing in detail the Picard lattice of the general and special members of the pencil, we identify the pencil with the celebrated Ap\'ery--Fermi pencil, that was related to Ap\'ery's proof of the irrationality of $\zeta(3)$ through the work of F. Beukers, C. Peters and J. Stienstra. The same pencil appears miraculously in different and seemingly unrelated physical contexts.
Supersymmetric structures for second order differential operators
2012
Necessary and sufficient conditions are obtained for a real semiclassical partial differential operator of order two to possess a supersymmetric structure. For the operator coming from a chain of oscillators, coupled to two heat baths, we show the non-existence of a smooth supersymmetric structure, for a suitable interaction potential, provided that the temperatures of the baths are different.
Arithmetical Analysis of Biomolecular Finite Automaton
2013
In the paper we present a theoretical analysis of extension of the finite automaton built on DNA (introduced by the Shapiro team) to an arbitrary number of states and symbols. In the implementation we use a new idea of several restriction enzymes instead of one. We give arithmetical conditions for the existence of such extensions in terms of ingredients used in the implementation.
Forcing for First-Order Languages from the Perspective of Rasiowa–Sikorski Lemma
2017
The paper is concerned with the problem of building models for first-order languages from the perspective of the classic paper of Rasiowa and Sikorski [9]. The central idea, developed in this paper, consists in constructing first-order models from individual variables. The key notion of a Rasiowa–Sikorski set of formulas for an arbitrary countable language L is examined. Each Rasiowa–Sikorski set defines a countable model for L . Conversely, every countable model for L is determined by a Rasiowa–Sikorski set. The focus is on constructing Rasiowa–Sikorski sets by applying forcing techniques restricted to Boolean algebras arising from the subsets of the set of atomic formulas of L .
TWO-DIMENSIONAL FINITE STATE RECOGNIZABILITY
1996
The purpose of this paper is to investigate about a new notion of finite state recognizability for two-dimensional (picture) languages. This notion takes as starting point the characterization of one-dimensional recognizable languages in terms of local languages and projections. Such notion can be extended in a natural way to the two-dimensional case. We first introduce a notion of local picture language and then we define,a recognizable picture language as a projection of a local picture language. The family of recognizable picture languages is denoted by REC. We study some combinatorial and language-theoretic properties of family REC. In particular we prove some closure properties with re…
A Survey on Nature-Inspired Medical Image Analysis: A Step Further in Biomedical Data Integration
2019
Natural phenomena and mechanisms have always intrigued humans, inspiring the design of effective solutions for real-world problems. Indeed, fascinating processes occur in nature, giving rise to an ever-increasing scientific interest. In everyday life, the amount of heterogeneous biomedical data is increasing more and more thanks to the advances in image acquisition modalities and high-throughput technologies. The automated analysis of these large-scale datasets creates new compelling challenges for data-driven and model-based computational methods. The application of intelligent algorithms, which mimic natural phenomena, is emerging as an effective paradigm for tackling complex problems, by…
Stubborn sets, frozen actions, and fair testing
2021
Many partial order methods use some special condition for ensuring that the analysis is not terminated prematurely. In the case of stubborn set methods for safety properties, implementation of the condition is usually based on recognizing the terminal strong components of the reduced state space and, if necessary, expanding the stubborn sets used in their roots. In an earlier study it was pointed out that if the system may execute a cycle consisting of only invisible actions and that cycle is concurrent with the rest of the system in a non-obvious way, then the method may be fooled to construct all states of the full parallel composition. This problem is solved in this study by a method tha…