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
Ensemble modeling of protein disordered states: experimental restraint contributions and validation.
TL;DR: In this paper, the ENSEMBLE methodology has been used to analyze the structural properties of ensembles with different numbers of conformers, and to make recommendations about the experimental measurements that should be made for optimal ensemble modeling.
Journal ArticleDOI
Probing the Action of Chemical Denaturant on an Intrinsically Disordered Protein by Simulation and Experiment.
Wenwei Zheng,Alessandro Borgia,Karin J. Buholzer,Alexander Grishaev,Benjamin Schuler,Robert B. Best +5 more
TL;DR: All-atom molecular simulations are used to investigate the effect of urea and guanidinium chloride on the structure of the intrinsically disordered protein ACTR, finding that the protein chain indeed swells with increasing denaturant concentration and supports the picture of chemical denaturation described in these simulations.
Journal ArticleDOI
Direct Observation of Contact Ion‐Pair Formation in Aqueous Solution
TL;DR: Smallangle X-ray scattering (SAXS) of the Lindqvist [Nb6O19] is shown to detect solvent-separated ion pairing, indicating POMs are highly charged anions with ideal topologies for binding and associating metal cations.
Journal ArticleDOI
Salt-Induced Conformation and Interaction Changes of Nucleosome Core Particles
TL;DR: Small angle x-ray scattering was used to follow changes in the conformation and interactions of nucleosome core particles (NCP) as a function of the monovalent salt concentration C(s), and the coupling of these two phenomena may be of biological relevance.
Journal ArticleDOI
The structure and conformation of Lys63-linked tetraubiquitin.
TL;DR: Small-angle X-ray scattering experiments show that the Lys63 tetra-Ub chain is dynamic in solution, adopting an ensemble of conformations that are more compact than the extended form in the crystal.
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.