Search results for "Computation"
showing 10 items of 7362 documents
Chaperones: General Characteristics and Classifications
2013
This chapter presents the classification of chaperones, their molecular properties among which that of forming functional complexes involving various molecules, and their distribution inside and outside the cell. The chaperone genes in the human genome are listed and briefly described, focusing on the small heat-shock proteins (sHsp), Hsp60, Hsp70, and Hsp90, and mentioning all others known. The chapter also introduces the concept of chaperoning system, i.e., the physiological system of an organism which is composed of all its chaperones, co-chaperones, and chaperone co-factors.
Donor–anion interactions at the charge localization and charge ordering transitions of (TMTTF)2AsF6 probed by NEXAFS
2015
High-resolution near-edge X-ray absorption fine structure (NEXAFS) measurements at the As M-edge, F K-edge and S L-edge of the Fabre salt (TMTTF)2AsF6 were performed from room temperature (RT) to 90 K, allowing to reach the charge localization regime below Tρ ≈ 230 K and to cross the charge ordering (CO) transition at TCO ≈ 102 K. The F K-edge and S L-edge spectra exhibit several transitions which have been indexed on the basis of first-principles DFT calculations. Upon cooling from RT significant energy shifts up to +0.8 eV and -0.4 eV were observed in transitions exhibited by the F 1s and S 2p spectra respectively, while the As 3p doublet does not show a significant shift. Opposite energy…
Application of Genetic Algorithm on Parameter Optimization of Three Vehicle Crash Scenarios
2017
Abstract This paper focuses on the development of mathematical models for vehicle frontal crashes. The models under consideration are threefold: a vehicle into barrier, vehicle-occupant and vehicle to vehicle frontal crashes. The first model is represented as a simple spring-mass-damper and the second case consists of a double-spring-mass-damper system, whereby the front mass and the rear mass represent the vehicle chassis and the occupant, respectively. The third model consists of a collision of two vehicles represented by two masses moving in opposite directions. The springs and dampers in the models are nonlinear piecewise functions of displacements and velocities respectively. More spec…
Approximate Osher–Solomon schemes for hyperbolic systems
2016
This paper is concerned with a new kind of Riemann solvers for hyperbolic systems, which can be applied both in the conservative and nonconservative cases. In particular, the proposed schemes constitute a simple version of the classical Osher-Solomon Riemann solver, and extend in some sense the schemes proposed in Dumbser and Toro (2011) 19,20. The viscosity matrix of the numerical flux is constructed as a linear combination of functional evaluations of the Jacobian of the flux at several quadrature points. Some families of functions have been proposed to this end: Chebyshev polynomials and rational-type functions. Our schemes have been tested with different initial value Riemann problems f…
Getting discriminant functions of antibacterial activity from physicochemical and topological parameters.
2001
Linear discriminant analysis has been demonstrated to be a very useful tool in the selection and design of new drugs. Up to now we have used it through the search of a topological pattern of activity. In this work our goal is to calculate a complete set of physicochemical parameters using semiempirical (quantum chemical) calculations as well as topological indices (TIs) and try to find out any discriminant function for antibacterial activity through the combined use of both types of descriptors. The physicochemical parameters, such as heat of formation, HOMO, LUMO, dipole moment, polarizability, hyperpolarizability, PM3 generated IR vibrational frequencies, etc., were calculated using PM3 H…
Applications of the Conceptual Density Functional Theory Indices to Organic Chemistry Reactivity.
2016
Indexación: Web of Science Theoretical reactivity indices based on the conceptual Density Functional Theory (DFT) have become a powerful tool for the semiquantitative study of organic reactivity. A large number of reactivity indices have been proposed in the literature. Herein, global quantities like the electronic chemical potential μ, the electrophilicity ω and the nucleophilicity N indices, and local condensed indices like the electrophilic and nucleophilic Parr functions, as the most relevant indices for the study of organic reactivity, are discussed. http://www.mdpi.com/1420-3049/21/6/748
Fourier-transform spectroscopy and relativistic electronic structure calculation on the $c^3��^+$ state of KCs
2021
The Ti:Saphire laser operated within 13800 - 11800 cm$^{-1}$ range was used to excite the $c^3��^+$ state of KCs molecule directly from the ground $X^1��^+$ state. The laser-induced fluorescence (LIF) spectra of the $c^3��^+ \rightarrow a^3��^+$ transition were recorded with Fourier-transform spectrometer within 8000 to 10000 cm$^{-1}$ range. Overall 673 rovibronic term values belonging to both $e/f$-components of the $c^3��^+(��=1^{\pm})$ state of $^{39}$KCs, covering vibrational levels from $v$ = 0 to about 45, and rotational levels $J\in [11,149]$ were determined with the accuracy of about 0.01 cm$^{-1}$; among them 7 values for $^{41}$KCs. The experimental term values with $v\in [0,22]$…
Inverse simulated annealing for the determination of amorphous structures
2013
We present a new and efficient optimization method to determine the structure of disordered systems in agreement with available experimental data. Our approach permits the application of accurate electronic structure calculations within the structure optimization. The new technique is demonstrated within density functional theory by the calculation of a model of amorphous carbon.
Nucleation mechanism for the direct graphite-to-diamond phase transition
2011
Graphite and diamond have comparable free energies, yet forming diamond from graphite is far from easy. In the absence of a catalyst, pressures that are significantly higher than the equilibrium coexistence pressures are required to induce the graphite-to-diamond transition. Furthermore, the formation of the metastable hexagonal polymorph of diamond instead of the more stable cubic diamond is favored at lower temperatures. The concerted mechanism suggested in previous theoretical studies cannot explain these phenomena. Using an ab initio quality neural-network potential we performed a large-scale study of the graphite-to-diamond transition assuming that it occurs via nucleation. The nucleat…
Ab-Initio Molecular Dynamics
2012
Computer simulation methods, such as Monte Carlo or Molecular Dynamics, are very powerful computational techniques that provide detailed and essentially exact information on classical many-body problems. With the advent of ab-initio molecular dynamics, where the forces are computed on-the-fly by accurate electronic structure calculations, the scope of either method has been greatly extended. This new approach, which unifies Newton's and Schr\"odinger's equations, allows for complex simulations without relying on any adjustable parameter. This review is intended to outline the basic principles as well as a survey of the field. Beginning with the derivation of Born-Oppenheimer molecular dynam…