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A model for the hydrogen-bond-length probability distributions in the crystal structures of small-molecule components of the nucleic acids.
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In order to obtain a quantitative correspondence between the experimental and theoretical distributions, it is necessary to include with the usual hydrogen-bond-type potential-energy function, an effective crystal-packing force and two thermodynamical parameters of the crystal lattice, the Debye temperature and the Gruneisen constant.Abstract:
The probability distributions of the N-H...O = C and O-H...O = C hydrogen-bond lengths observed in the crystal structures of the purines, pyrimidines, nucleosides and nucleotides have been fitted to a one-dimensional hydrogen-bond potential-energy function. In order to obtain a quantitative correspondence between the experimental and theoretical distributions, it is necessary to include with the usual hydrogen-bond-type potential-energy function, an effective crystal-packing force and two thermodynamical parameters of the crystal lattice, the Debye temperature and the Gruneisen constant.read more
Citations
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Journal ArticleDOI
The hydrogen bond in the solid state.
TL;DR: The hydrogen bond is the most important of all directional intermolecular interactions, operative in determining molecular conformation, molecular aggregation, and the function of a vast number of chemical systems ranging from inorganic to biological.
Journal ArticleDOI
Die Wasserstoffbrücke im Festkörper
TL;DR: Wasserstoffbrucke wird heute als ein sehr breites Phanomen with offenen Grenzen zu anderen Effekten begriffen.
Journal ArticleDOI
Exploring Global Motions and Correlations in the Ribosome
TL;DR: A low-resolution anharmonic network model that allows for the evolution of tertiary structure and long-scale sampling was developed and parameterized finds that functionally important movements of L7/L12 and L1 lateral stalks are anticorrelated.
Journal ArticleDOI
Coarse-grained force field for the nucleosome from self-consistent multiscaling.
Karine Voltz,Joanna Trylska,Valentina Tozzini,Vandana Kurkal-Siebert,Jörg Langowski,Jeremy C. Smith,Jeremy C. Smith +6 more
TL;DR: A coarse‐grained simulation model for the nucleosome is developed, using a methodology modified from previous work on the ribosome, capable of reproducing equilibrium structural properties calculated from a 50‐ns all‐atom MD simulation.
Journal ArticleDOI
Coarse-grained models to study dynamics of nanoscale biomolecules and their applications to the ribosome
TL;DR: The coarse-grained models of macromolecules composed of proteins and nucleic acids are reviewed and examples of one-bead models that were developed to investigate the internal dynamics and focus on their applications to the ribosome--the nanoscale protein synthesis machine are given.
References
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Contributions intended for publication under this heading should be expressly so marked; they should not exceed about 1000 words; they should be forwarded in the usual way to the appropriate Co-editor; they will be published as speedily as possible.
TL;DR: Cholesteryl laurate, C39H6802, is monoclinic, space group P2~ with cell dimensions a = 12.989 (8), b = 9.008 (5), c = 32.36 (5) °, and Z = 4 (two molecules in the asymmetric unit, A, B) were measured with a diffractometer for 1346 reflections at room temperature as discussed by the authors.
Short Communications Contributions intended for publication under this heading should be expressly so marked; they should not exceed about 1000 words; they should be forwarded in the usual way to the appropriate Co-editor; they will be published as speedily as possible.
TL;DR: In this article, the thermal expansion of five cubic zirconias of different yttria content were determined using high-temperature X-ray diffraction, and it was shown that the ytria content had no significant effect on thermal expansion.