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
Hydrophilic Monodisperse Magnetic Nanoparticles Protected by an Amphiphilic Alternating Copolymer.
Eleonora V. Shtykova,Xinlei Huang,Xinfeng Gao,Jason C. Dyke,Abrin L. Schmucker,Bogdan Dragnea,Nicholas Remmes,David V. Baxter,Barry D. Stein,Peter V. Konarev,Dmitri I. Svergun,Lyudmila M. Bronstein +11 more
TL;DR: The combination of several techniques suggests that independently of the iron oxide core and oleic acid shell structures, PMAcOD encapsulates NPs, forming stable hydrophilic shells which withstand absorption of hydrophobic molecules, such as pyrene, without shell disintegration.
Journal ArticleDOI
Insights into carbohydrate recognition by Narcissus pseudonarcissus lectin: the crystal structure at 2 A resolution in complex with alpha1-3 mannobiose.
TL;DR: Carbohydrate recognition by monocot mannose-binding lectins was studied via the crystal structure determination of daffodil lectin, suggesting an involvement of this site in the recognition mechanism for naturally occurring glycans.
Journal ArticleDOI
Polarizable Force Field for DNA Based on the Classical Drude Oscillator: II. Microsecond Molecular Dynamics Simulations of Duplex DNA
TL;DR: This work demonstrates that the new version of the Drude DNA force field is capable of simulating A- and B-forms of DNA on the microsecond time scale and the resulting conformational ensembles agree well with a broad set of experimental properties, including solution X-ray scattering profiles.
Journal ArticleDOI
On the Calculation of SAXS Profiles of Folded and Intrinsically Disordered Proteins from Computer Simulations
TL;DR: It is investigated and shown how small variations of the contrast of the hydration shell, δρ, severely affect the outcome, analysis and interpretation of computed SAXS profiles for folded and disordered proteins.
Journal ArticleDOI
Structural complexity in the KCTD family of Cullin3-dependent E3 ubiquitin ligases
Daniel M. Pinkas,C. Sanvitale,Joshua C. Bufton,Fiona J. Sorrell,Nicolae Solcan,Rod Chalk,James Doutch,Alex N. Bullock +7 more
TL;DR: In this article, the authors determined the crystal structures of the BTB domains of a further five human KCTD proteins revealing a rich variety of oligomerization architectures, including monomer (SHKBP1), a novel two-fold symmetric tetramer (KCTD10 and kCTD13), open pentamer (kCTD16), and closed pentamer(kCTd17), while these diverse geometries were confirmed by small-angle X-ray scattering (SAXS).
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.