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author:

Dong, H. (Dong, H..) [1] | Kim, J.S. (Kim, J.S..) [2] | Chirikjian, G.S. (Chirikjian, G.S..) [3]

Indexed by:

Scopus

Abstract:

Small-angle x-ray scattering (SAXS) is an experimental biophysical method used for gaining insight into the structure of large biomolecular complexes. Under appropriate chemical conditions, the information obtained from a SAXS experiment can be equated to the pair distribution function, which is the distribution of distances between every pair of points in the complex. Here we develop a mathematical model to calculate the pair distribution function for a structure of known density, and analyze the computational complexity of these calculations. Efficient recursive computation of this forward model is an important step in solving the inverse problem of recovering the three-dimensional density of biomolecular structures from their pair distribution functions. In particular, we show that integrals of products of three spherical-Bessel functions arise naturally in this context. We then develop an algorithm for the efficient recursive computation of these integrals. © Copyright 2015, Mary Ann Liebert, Inc. 2015.

Keyword:

fast evaluation of integrals; pair distribution function; recurrence relations; SAXS; spherical-Bessel functions

Community:

  • [ 1 ] [Dong, H.]Fuzhou University, School of Mechanical Engineering and Automation, Fuzhou, China
  • [ 2 ] [Kim, J.S.]Department of Mechanical Engineering, Johns Hopkins University, 223 Latrobe Hall, 3400 N. Charles Street, Baltimore, MD 21218, United States
  • [ 3 ] [Chirikjian, G.S.]Department of Mechanical Engineering, Johns Hopkins University, 223 Latrobe Hall, 3400 N. Charles Street, Baltimore, MD 21218, United States

Reprint 's Address:

  • [Chirikjian, G.S.]Department of Mechanical Engineering, Johns Hopkins University, 223 Latrobe Hall, 3400 N. Charles Street, United States

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Source :

Journal of Computational Biology

ISSN: 1066-5277

Year: 2015

Issue: 9

Volume: 22

Page: 787-805

1 . 5 3 7

JCR@2015

1 . 5 0 0

JCR@2023

ESI HC Threshold:268

JCR Journal Grade:1

CAS Journal Grade:2

Cited Count:

WoS CC Cited Count:

SCOPUS Cited Count:

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 1

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