The fast Fourier transform

Brigham, E. Oran; Morrow, R. E.

doi:10.1109/mspec.1967.5217220

Cited by 546 publications

(364 citation statements)

References 4 publications

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“…48,49 The Fourier space portion of the electrostatic energy is evaluated using a suitable extension of the P3M Ewald (P3ME) method, 33,32 as discussed below. As is the case for a system of point charges the real space part and self-energy remain unchanged when using this generalized P3ME method.…”

Section: Methodsmentioning

confidence: 99%

Efficient Simulation Method for Polarizable Protein Force Fields: Application to the Simulation of BPTI in Liquid Water

Harder

Kim

Friesner

et al. 2004

J. Chem. Theory Comput.

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Abstract:A methodology for large scale molecular dynamics simulation of a solvated polarizable protein, using a combination of permanent and inducible point dipoles with fluctuating and fixed charges, is discussed and applied to the simulation of water solvated bovine pancreatic trypsin inhibitor (BPTI). The electrostatic forces are evaluated using a generalized form of the P3M Ewald method which includes point dipoles in addition to point charge sites. The electrostatic configuration is propagated along with the nuclei during the course of the simulation using an extended Lagrangian formalism. For the system size studied, 20000 atoms, this method gives only a marginal computational overhead relative to nonpolarizable potential models (1.23-1.45) per time step of simulation. The models employ a newly developed polarizable dipole force field for the protein 1 with two commonly used water models TIP4P-FQ and RPOL. Performed at constant energy and constant volume (NVE) using the velocity Verlet algorithm, the simulations show excellent energy conservation and run stably for their 2 ns duration. To characterize the accuracy of the solvation models the protein structure is analyzed. The simulated structures remain within 1 Å of the experimental crystal structure for the duration of the simulation in line with the nonpolarizable OPLS-AA model.

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Section: Methodsmentioning

confidence: 99%

Efficient Simulation Method for Polarizable Protein Force Fields: Application to the Simulation of BPTI in Liquid Water

Harder

Kim

Friesner

et al. 2004

J. Chem. Theory Comput.

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“…A correction ratio was calculated from the calibration compound's decay profiles (see text) using the fast Fourier Transform Algorithm (33). This ratio was applied t o the appropriate Fourier transform of the sample's emission decay profile and then the inverse of the 'corrected' emission decay was calculated.…”

Section: Instrumentatiotz and Methodsmentioning

confidence: 99%

“…The Fourier transform of the extrapolated data may be efficiently calculated using the fast Fourier transforn~ algorithm (33). The Fourier transf~rrn of the corrected measured emission decay is simp!y r :…”

Section: Ratio Correction Techniquementioning

confidence: 99%

Confidence in fluorescence lifetime determinations: a ratio correction for the photomultiplier time response with wavelength

Rayner¹,

McKinnon²,

Szabo³

et al. 1976

Can. J. Chem.

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Can. J. Chem. 54,3246 (1976).The photomultipliers used in single photon counting fluorescence lifetime systems have a time response function which varies with wavelength. This variation results in a reduced confidence in the kinetic parameters obtained after deconvolution of the lamp intensity decay profile measured a t the excitation wavelength from the sample emission decay profile measured a t the emission wavelength. Moreover in the case of multi-component decays, inaccurate kinetic parameters are calculated because of this PMT variation. Using weighted residual plots, we demonstrate how one may make a satisfactory subjective appraisal of the adequacy of the deconvolution and the physical model of the decay processes. We have developed a ratio correction technique which accounts for the PMT time response variation with wavelength. This technique requires no a priori assun~ption of the nature of the PMT effect. Only when the data are corrected using the ratio correction technique can sufficient confidence in the accuracy of the singlet excited state parameters and the validity of the physical model be obtained. Chem. 54, 3246 (1976).Les photomultiplicateurs utilisis dans les systkmes de comptage des photons uniques pour determiner le temps de vie de fluorescence ont une fonction de temps de rCponse qui varie avec la longueur d'onde. Cette variation conduit B une confiance rCduite dans Ies paramktres cinCtiques obtenus aprks dCconvolution du profil de decroissance de I'intensitC de la lampe mesure a ia longueur d'onde d'excitation, B partir du profil de decroissance de I'Cmission de 1'Cchantillon mesurC B la longueur d'onde d'dmission. De plus dans le cas de dCcroissance B plusieurs composants, les parametres cinitiques qui ne sont pas justes sont calculCs 2 cause de cette variation PMT. Faisant appel B des courbes rCsiduelles pondCrCes, on dCmontre comment on peut faire une Cvaluation subjective satisfaisante de l3adCquation de la dCconvolution et du modkle physique des processus de dCcroissance. On a developpk une technique de correction par des rapports qui tient compte de la variation du temps de rCponse PMT avec la longueur d'onde. Cette technique ne requiert aucune hypothese a priori sur la nature de l'effet PMT. Ce n'est que lorsque les donnCes sont corrigCes en faisant appel B la technique de correction par des rapports que l'on peut obtenir une confiance suffisante dans I'exactitude des paramktres d'Ctats excitCs singulets et dans de la validit6 du modele physique.[Traduit par le journal]The increase in souhistication of the ~h o t o -multi-com~onent fluorescence decavs are likelv physical interpretation of excited state kinetics to be observed, demand a high degree of con-(1-4) and in the utilization of fluorescence life-fidence in the experimental determination of the times to study biological systems (5-lo), where form of the fluorescence decay function.In ~u l s e fluorimeters the fluorescence decay of INRCC 115449.

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“…The recorded accelerations were transferred to the frequency domain using a fast Fourier transform given by equation 1 below (Bringham and Morrow, 1967):…”

Section: Dynamic Behaviourmentioning

confidence: 99%

A monitoring system for determination of real deck slab behaviour in prestressed box girder bridges

Treacy¹,

Brühwiler²

2012

Bridge Maintenance, Safety, Management, Resilience and Sustainability

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The fast Fourier transform

Cited by 546 publications

References 4 publications

Efficient Simulation Method for Polarizable Protein Force Fields: Application to the Simulation of BPTI in Liquid Water

Efficient Simulation Method for Polarizable Protein Force Fields: Application to the Simulation of BPTI in Liquid Water

Confidence in fluorescence lifetime determinations: a ratio correction for the photomultiplier time response with wavelength

A monitoring system for determination of real deck slab behaviour in prestressed box girder bridges

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