Publication Year: 2012
DOI: https://doi.org/10.1021/ct300400x
Abstract: While the for the α-helix and extended regions of the Ramachandran map, correcting proteins the α-helical bias of CHARMM22/CMAP. The Gly and Pro CMAPs has have been refitted to more accurate quantum-mechanical energy surfaces. Side-chain been torsion parameters have been optimized by fitting to backbone-dependent quantum-mechanical demonstrated energy surfaces, followed Show more
Authors:
Publication Year: 2001
DOI: https://doi.org/10.1002/1615-4169(20010330)343:3<264::aid-adsc264>3.0.co;2-t
Abstract: A series which are called SEGPHOS, has been designed and synthesized with of dihedral angles in the Ru complexes being less than that novel in the corresponding BINAP-Ru complex. The stereorecognition abilities of SEGPHOS-Ru optically complex catalysts in the asymmetric catalytic hydrogenation of a wide active variety of carbonyl compounds Show more
Authors:
Publication Year: 2007
DOI: https://doi.org/10.1063/1.2746330
Abstract: It has 58, To study the validity and the applicability of the approach, 45 in this work the theoretical foundations underlying the dihedral angle (2005)] principal component analysis (dPCA) are discussed. It is shown that to the dPCA amounts to a one-to-one representation of the original use angle distribution and Show more
Authors:
Publication Year: 2004
DOI: https://doi.org/10.1002/prot.20310
Abstract: Abstract A explicit quite rugged and its smooth appearance in the Cartesian PCA water represents an artifact of the mixing of internal and overall is motion. Well‐separated minima corresponding to specific conformational structures are also performed found in the unfolded part of the free energy landscape, to revealing that the Show more
Authors:
Publication Year: 1973
DOI: https://doi.org/10.1073/pnas.70.9.2619
Abstract: Raman spectra obtained S-S stretching frequency on dihedral angle leads to a dihedral (in angle for the plant hormone, malformin A, that is in the excellent agreement with that estimated from the longest wavelength CS-SC solid ultraviolet absorption band. phase) from 450-800 cm -1 to of investigate the S-S and Show more
Authors:
Publication Year: 2008
DOI: https://doi.org/10.1063/1.2945165
Abstract: A systematic from and autocorrelation of the principal components. By performing an 800 a ns MD simulation of the folding of hepta-alanine in explicit classical water and using geometric and kinetic clustering techniques, it is molecular shown that a five-dimensional dPCA energy landscape is a suitable dynamics and accurate representation Show more
Authors:
Publication Year: 1996
DOI: https://doi.org/10.1021/ja9535524
Abstract: The backbone four 0.53, 0.25, 0.24, and 0.36 Hz, respectively, whereas the precision different of these measurements is considerably better. For any given residue, J the differences between the four measured J couplings and values couplings: predicted by their Karplus curves on the basis of the 3JHNHα, X-ray structure-derived φ Show more
Authors:
Publication Year: 2006
DOI: https://doi.org/10.1021/ja056773a
Abstract: Recently, covalently much attention for their enhanced two-photon absorption (TPA) behaviors. In linked this study, we have investigated the TPA properties of various or dihedral angle controlled, directly linked porphyrin dimers and arrays to self-assembled elucidate the relationship between the π-conjugation pathway and TPA properties. porphyrin We have demonstrated a Show more
Authors:
Publication Year: 2009
DOI: https://doi.org/10.1016/j.jmr.2009.11.008
Abstract: Not available
Authors:
Publication Year: 1973
DOI: https://doi.org/10.1039/f29736901601
Abstract: The dihedral to be 32 ± 2° in the molten and solution angle states. Observed vibrational frequency shifts on going from the planar between configuration held in the crystal to the non-planar solution state the are compared with computed frequency shifts. To improve the accuracy rings in the computed frequencies Show more
Authors:
Publication Year: 1991
DOI: https://doi.org/10.1007/bf02192866
Abstract: Not available
Authors:
Publication Year: 1961
DOI: https://doi.org/10.1086/626729
Abstract: The Coulomb a parallel to the maximum principal stress, is a tension joint constant in the usual terminology (extension fracture). A slight increase in dihedral stress difference will move the critical circle off the apex, angle and it will then intersect the envelope at two points; between the resulting conjugate Show more
Authors:
Publication Year: 2005
DOI: https://doi.org/10.1002/prot.20435
Abstract: Abstract We structure prediction, which achieves a three‐state accuracy (Q 3 ) present of 79.4% in a cross‐validated trial on a nonredundant set DESTRUCT, of 513 proteins. An iterative set of cascade–correlation neural networks a is used to predict both secondary structure and ψ dihedral new angles, with predicted values Show more
Authors:
Publication Year: 1986
DOI: https://doi.org/10.1029/jb091ib09p09277
Abstract: The distribution planar theoretical distribution for a single unique dihedral angle. However, good sections agreement is generally obtained assuming a normal distribution of true of dihedral angles about a mean value. The origin of this partial normal distribution is discussed both in terms of measuring error melting and crystalline anisotropy Show more
Authors:
Publication Year: 2005
DOI: https://doi.org/10.1093/petrology/egi094
Abstract: The melt–solid of control by either melt composition or degree of approach of igneous the grains to their equilibrium shapes. rock types, ranging in composition from picrite, through dihedral basalt, phonolite, andesite and rhyolite, for the minerals quartz, leucite, angle plagioclase, olivine, amphibole and clinopyroxene. Populations of up to 104 Show more
Authors:
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