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The hydration shell of myoglobin (1992)

Parak, F. ; Hartmann, H. ; Schmidt, M. ; [et al.]

Springer

European biophysics journal 21 (1992), S. 313-320

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ISSN: 1432-1017

Keywords: Monte Carlo ; Crystal water ; Structure refinement

Source: Springer Online Journal Archives 1860-2000

Topics: Biology , Physics

Notes: Abstract The space in the unit cell of a metmyoglobin crystal not occupied by myoglobin atoms was filled with water using Monte Carlo calculations. Independent calculations with different amounts of water have been performed. Structure factors were calculated using the water coordinates thus obtained and the known coordinates of the myoglobin atoms. A comparison with experimental structure factors showed that both the low and the high resolution regime could be well reproduced with 814 Monte Carlo water molecules per unit cell with a B-value of 50 Å2. The Monte Carlo water molecules yield a smaller standard R-value (0.166) than using a homogeneous electron density for the simulation of the crystal water (R = 0.212). A reciprocal space refinement of the water and the protein coordinates has been performed. Monte Carlo calculations can be used to obtain information for crystallographically invisible parts of the unit cell and yield better coordinates for the visible part in the refinement.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1007/BF00188343

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Infrared and Raman studies on calcium, zinc and cadmium hydroxide halides Ca{O(H,D)}Cl, Cd{O(H,D)}Cl, Zn{O(H,D)}F and β-Zn{O(H,D)}ClContribution LXXIX in a series of papers on lattice vibration spectra. For Part LXXVIII, see K. Beckenkamp, H. D. Lutz, H. Jacobs and U. Metzner, J. Solid State Chem. in press. (1993)

Lutz, H. D. ; Schmidt, M. ; Weckler, B.

Chichester [u.a.] : Wiley-Blackwell

Journal of Raman Spectroscopy 24 (1993), S. 797-804

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ISSN: 0377-0486

Keywords: Chemistry ; Analytical Chemistry and Spectroscopy

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology , Physics

Notes: IR and Raman spectra of Zn(OH)F, β-Zn(OH)Cl and isostructural Ca(OH)Cl and Cd(OH)Cl and of deuterated specimens recorded at ambient and liquid nitrogen temperature are presented and assigned to OH(OD) stretching, librational and translational modes. The spectra obtained are discussed on the basis of the layered crystal structures of these hydroxide halides. The main results are (i) detection and proof of the presence of very weak hydrogen bonds in the case of M(OH)Cl (M = Ca, Cd) and for OH(2) of Zn(OH)F [in addition to ordinary hydrogen bonds in the case of β-Zn(OH)Cl and OH(1) of Zn(OH)F] with OH stretching wavenumbers of the corresponding hydroxide ions partially greater than that of free, gaseous OH- ions, (ii) a less symmetrical structure of Ca(OH)Cl and Cd(OH)Cl compared with that obtained from the heavy atoms alone and (iii) proof of the presence of two different kinds of hydroxide ions in nearly equal amounts in Zn(OH)F containing two lattice sites each occupied by F- and OH-. The high-energy shift of the OH modes mentioned above is attributed to the synergetic effect.

Additional Material: 11 Ill.