Journal ArticleDOI
CRYSOL : a program to evaluate X-ray solution scattering of biological macromolecules from atomic coordinates
TLDR
In this paper, a program for evaluating the solution scattering from macromolecules with known atomic structure is presented, which uses multipole expansion for fast calculation of the spherically averaged scattering pattern and takes into account the hydration shell.Abstract:
A program for evaluating the solution scattering from macromolecules with known atomic structure is presented. The program uses multipole expansion for fast calculation of the spherically averaged scattering pattern and takes into account the hydration shell. Given the atomic coordinates (e.g. from the Brookhaven Protein Data Bank) it can either predict the solution scattering curve or fit the experimental scattering curve using only two free parameters, the average displaced solvent volume per atomic group and the contrast of the hydration layer. The program runs on IBM PCs and on the major UNIX platforms.read more
Citations
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Journal ArticleDOI
Deciphering conformational transitions of proteins by small angle X-ray scattering and normal mode analysis.
TL;DR: This work presents SREFLEX, a hybrid modeling approach that uses normal mode analysis (NMA) to explore the conformational space of high-resolution models and refine the structure guided by the agreement with the experimental SAXS data.
Journal ArticleDOI
A SAXS study of glucagon fibrillation.
Cristiano L. P. Oliveira,Manja A. Behrens,Jesper Søndergaard Pedersen,Kurt Erlacher,Daniel E. Otzen,Daniel E. Otzen,Jan Skov Pedersen +6 more
TL;DR: It is shown that the early oligomerization states can be described as associations between glucagon molecules, and it is proposed that on-pathway fibrillar intermediates share this elongated shape that easily allows them to be incorporated into mature fibrils.
Journal ArticleDOI
Review of the fundamental theories behind small angle X-ray scattering, molecular dynamics simulations, and relevant integrated application
TL;DR: The fundamental concepts and equations necessary for performing small angle X-ray scattering experiments, molecular dynamics simulations, and MD-SAXS analyses were reviewed and the potential benefits of combining SAXS and MD simulations for the study of both biological and non-biological systems are demonstrated.
Journal ArticleDOI
Publication guidelines for structural modelling of small-angle scattering data from biomolecules in solution
TL;DR: Preliminary guidelines for the presentation of biomolecular structures from small-angles scattering data in IUCr publications are outlined and the reasons for standardizing the way in which small-angle scattering data are presented are outlined.
Journal ArticleDOI
Tetraalkylphosphonium Polyoxometalate Ionic Liquids: Novel, Organic−Inorganic Hybrid Materials†
Paul G. Rickert,Mark R. Antonio,Millicent A. Firestone,Karrie-Ann Kubatko,Tomasz Szreder,James F. Wishart,Mark L. Dietz +6 more
TL;DR: Detailed characterization of an ambient-temperature "liquid POM" comprising the Lindqvist salt of the trihexyl(tetradecyl) phosphonium cation indicates that it exhibits conductivity and viscosity comparable to those of the one previously described inorganic-organic POM-IL hybrid but with substantially improved thermal stability.
References
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Book
International tables for X-ray crystallography
Norman Fordyce McKerron Henry,Lonsdale, Kathleen, Dame,John S. Kasper,Caroline H. MacGillavry,Gerard D. Rieck,James A. Ibers,Walter C. Hamilton +6 more
Angular Momentum in Quantum Mechanics
TL;DR: In this paper, the angular momentum, one of the most fundamental quantities in all of quantum mechanics, is introduced and a concise introduction to its application in atomic, molecular, and nuclear physics is provided.
Book
Angular Momentum in Quantum Mechanics
TL;DR: In this article, the angular momentum, one of the most fundamental quantities in all of quantum mechanics, is introduced and a concise introduction to its application in atomic, molecular, and nuclear physics is provided.