X‐Ray diffuse scattering of globular protein solutions: Consideration of the solvent influence

Fedorov, B.A.; Ptitsyn, Oleg B.; Voronin, L.A.

doi:10.1016/0014-5793(72)80708-7

Cited by 33 publications

(28 citation statements)

References 5 publications

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“…Fedorov et al [32][33][34] and Ninio et al [35] proposed the so-called cube method, where the models of macromolecules in solution are surrounded by the solvent (or by the matrix where the particles are immersed), and the cube method permits a correct calculation of the volume inaccessible to the solvent. The theoretical intensity is given by…”

Section: Cube Methodsmentioning

confidence: 99%

“…is the scattering amplitude of the macromolecule in vacuum and ϕ q ! has the same volume of the molecule but with homogeneous electron density r 0 [32,33]. The calculation of the scattering amplitude of a protein macromolecule with known atomic coordinates can be done with the equation,…”

Section: Cube Methodsmentioning

confidence: 99%

“…The determination of ϕ k q ! , the scattering amplitude of the homogeneous substance filling the macromolecule and its excluded volume, is not trivial, and several authors proposed solutions for it [21,32,33,35,36].…”

Section: Cube Methodsmentioning

confidence: 99%

“…direction. In order to perform random orientation over direction Z, one can take N directions, in reciprocal space, on an sphere of radius q, so the average scattering intensity is given by [32,33] Iq ðÞ¼ 1…”

Section: Cube Methodsmentioning

confidence: 99%

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Calculation of Small-Angle Scattering Patterns

Alves¹,

Oliveira²

2018

Small Angle Scattering and Diffraction

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Small-angle scattering (SAS) experiments applied to nano-scaled systems allow the investigation of the constituents' overall shape, size, internal structure and arrangement. A standard scattering experiment requires a relatively simple setup and is often applied to investigate a system of particles. In these cases, the measured scattering intensity represents an average over a large number of particles illuminated by the incoming beam. The calculation and modeling of the scattering intensity can be performed by the use of analytical/semi-analytical expressions or by the use of numerical methods. In this book chapter, an overview of current available simulation/modeling methods for SAS will be shown either for systems composed of oriented or for randomly oriented particles. Examples demonstrating the use of the finite element method are presented as well as a newly developed method for calculating scattering intensity for oriented particles.

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Section: Cube Methodsmentioning

confidence: 99%

Section: Cube Methodsmentioning

confidence: 99%

Section: Cube Methodsmentioning

confidence: 99%

Section: Cube Methodsmentioning

confidence: 99%

See 2 more Smart Citations

Calculation of Small-Angle Scattering Patterns

Alves¹,

Oliveira²

2018

Small Angle Scattering and Diffraction

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“…It was established that an unspecific consideration of the solvent influence is sufficient for a satisfactory agreement between theoretical and experimental curves in the region of scattering angles 20 up to ~13 ° for CuK~ radiation [5]. After that arose the problem of the sensitivity of the X-ray scattering indicatrix in the range of angles to structural peculiarities of the proteins investigated.…”

Section: Introductionmentioning

confidence: 99%

Experimental and theoretical large‐angle X‐ray diffuse scattering by globins in solution. Sensitivity of the method

Fedorov

Kröber²,

Damaschun³

et al. 1976

FEBS Letters

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On the interpretation and prediction of X‐ray scattering profiles of biomolecules in solution

Pickover

Engelman

1982

Biopolymers

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SynopsisIf solution scattering curves can be accurately predicted from structural models, measurements can provide useful tests of predictions of secondary and tertiary structure. We have developed a computational technique for the prediction and interpretation of x-ray scattering profiles of biomolecules in solution. The method employs a Monte Carlo procedure for the generation of length distribution functions and provides predictions to moderate resolution (-5 A). In addition to facilitating the assignment and interpretation of features in a solution scattering profile, the method also allows the elucidation of the role of protein motion in shaping the final scattering curve. The effect of protein motion on a scattering profile is investigated by generating scattering curves from several consecutive 0.147 ps atomic coordinate frames from a molecular dynamics simulation of the motion of bovine pancreatic [29][30][31][32][33][34][35][36][37][38][39][40][41][42][43][44][45]. The theoretical approach is applied to chicken egg white lysozyme and BPTI, and the overall features in the resulting theoretical scattering profiles match well with the experimental solution scattering curves recorded on film. It is apparent from this study that the scattering profile prediction technique in conjunction with other experimental methods may have value in testing ideas of conformational change based on crystallographic studies; investigations of this type would include a comparison of predicted scattering curves generated from a variety of crystallographic models with an actual scattering profile of the biomolecule in solution. 31,

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X‐Ray diffuse scattering of globular protein solutions: Consideration of the solvent influence

Cited by 33 publications

References 5 publications

Calculation of Small-Angle Scattering Patterns

Calculation of Small-Angle Scattering Patterns

Experimental and theoretical large‐angle X‐ray diffuse scattering by globins in solution. Sensitivity of the method

On the interpretation and prediction of X‐ray scattering profiles of biomolecules in solution

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