نتایج جستجو برای: nuclear independent chemical shift

تعداد نتایج: 1149737  

2004
A. Dax D. Lunney W. Nörtershäuser T. Kühl C. Scheidenberger J. Äystö

Using advanced Laser spectroscopy methods, nuclear ground state spins, moments, charge radii, of radioactive nuclei can be determined. The optical techniques, based on hyperfine structure splitting (HFS) or isotope shift measurements, yield model-independent information about the nucleus. Various experimental methods and concepts are proposed to take advantage of the exotic nuclei provided at l...

Journal: :journal of nanostructures 2014
a. reisi-vanani l. alihoseini

substitution of two or four carbon atoms by nitrogen in the corannulene molecule as a carbon nanostructure was done and the obtained structures were optimized at mp2/6-31g(d) level of theory. calculations of the nucleus-independent chemical shift (nics) were performed to analyze the aromaticity of the corannulene rings and its derivatives upon doping with n at b3lyp/6-31g(d) level of theory. re...

2010
Tomohide Saio Masashi Yokochi Hiroyuki Kumeta Fuyuhiko Inagaki

A simple and fast nuclear magnetic resonance method for docking proteins using pseudo-contact shift (PCS) and (1)H(N)/(15)N chemical shift perturbation is presented. PCS is induced by a paramagnetic lanthanide ion that is attached to a target protein using a lanthanide binding peptide tag anchored at two points. PCS provides long-range (approximately 40 A) distance and angular restraints betwee...

Journal: :Journal of the American Chemical Society 2003
Seho Kim Thomas Szyperski

Widely used higher-dimensional Fourier transform (FT) NMR spectroscopy suffers from two major drawbacks: (i) The minimal measurement time of an N-dimensional FT NMR experiment, which is constrained by the need to sample N - 1 indirect dimensions, may exceed by far the measurement time required to achieve sufficient signal-to-noise ratios. (ii) The low resolution in the indirect dimensions sever...

Journal: :Proceedings of the National Academy of Sciences of the United States of America 2011
Rajeevan Selvaratnam Somenath Chowdhury Bryan VanSchouwen Giuseppe Melacini

Allostery is a fundamental mechanism of regulation in biology. The residues at the end points of long-range allosteric perturbations are commonly identified by the comparative analyses of structures and dynamics in apo and effector-bound states. However, the networks of interactions mediating the propagation of allosteric signals between the end points often remain elusive. Here we show that th...

2003
Michael Filatov Dieter Cremer

A new method for relativistically corrected nuclear magnetic resonance ~NMR! chemical shifts is developed by combining the individual gauge for the localized orbital approach for density functional theory with the normalized elimination of a small component using an effective potential. The new method is used for the calculation of the NMR chemical shifts of Mo and W in various molybdenum and t...

2011
Matti Hanni

This thesis presents computational studies of both the static and dynamic parameters of the nuclear magnetic resonance (NMR) spectroscopy of gaseous xenon. First, state-of-the-art static magnetic resonance parameters are computed in small xenon clusters by using methods of quantum chemistry, and second, time-dependent relaxation phenomena are investigated via molecular dynamics simulations at d...

2006
J. Oscar C. Jiménez-Halla Eduard Matito Juvencio Robles Miquel Solà

A series of monocyclic planar inorganic compounds have been optimized at the B3LYP/6-311+G* level. GIAO-B3LYP nucleus-independent chemical shifts (NICS) profiles calculated in the perpendicular direction of each ring show that the series of analyzed compounds can be classified in three groups according to their aromatic, non-aromatic or antiaromatic character. Our results suggest exercising cau...

مطهری نیا, مرتضی, مهاجری ایروانی, مژگان, نقیبی, فاطمه,

Introduction: Due to the increasing risk of unconventional mass destruction weapon or genocide, the importance role of defense in modern wars and the awareness of corps on defense time have been discussed in the present study. Nowadays, the use of biological, chemical, and nuclear agents is considered as a significant issue to harm the community for political and social success of the governmen...

Journal: :CoRR 2015
John Emmons Steven Johnson Timothy Urness Adina Kilpatrick

Nuclear magnetic resonance (NMR) spectroscopy is a powerful method for the investigation of three-dimensional structures of biological molecules such as proteins. Determining a protein structure is essential for understanding its function and alterations in function which lead to disease. One of the major challenges of the post-genomic era is to obtain structural and functional information on t...

نمودار تعداد نتایج جستجو در هر سال

با کلیک روی نمودار نتایج را به سال انتشار فیلتر کنید