Abstract The structural and electrostatic properties of the single-walled two representative (8, 0) zigzag and (4, 4) armchair models of pristine and GaAs-doped on boron phosphide nanotubes (BPNTs) was investigated by calculating the nuclear magnetic resonance tensors and with performing the density function theory. The geometrical structures of all representative pristine and GaAs-doped mode...

A generalized 2D correlation NMR (GEN2D-NMR) scheme capable of substantially reducing the experimental time for two-dimensional correlation NMR experiments is described. The experimental time used in GEN2D-NMR is shortened to less than one-tenth of that required in traditional double Fourier transform 2D-NMR (FT2D-NMR) for a 13C-13C spin diffusion experiment for Nephila edulis spider threads. E...

the physical and chemical properties of pyrazole and pyrazoline molecules were theoreticallystudied by gaussian 03, software with nmr and molecular orbital calculations at b3lyp/6-31g andb3lyp/6-31+g(d) levels, in gas phase and solution. in this study a comparison effect of threesolvents with different dielectric constants on pyrazole and pyrazoline molecules in aspect energyinteraction between...

AbstmctTo determine protein structure by means of NMR spectroscopy, the parameters of NMR spectroscopy have to be estimated. This paper proposes a novel parameter estimation algorithm for NMR spectroscopy. The new algorithm is based on the matrix pencil consisting of the NMR data. Compared with the Kumaresan-Tufts (KT) algorithm [l], The new algorithm improves the noise threshold by about 6dB. ...

Protein internal motions influence observables of NMR experiments. The effect of internal motions occurring at the sub-nanosecond timescale can be described by NMR order parameters. Here, we report that the use of order parameters derived from Molecular Dynamics (MD) simulations of two holo-structures of Protein Kinase A increase the discrimination power of INPHARMA, an NMR based methodology th...

Nuclear Magnetic Resonance (NMR) became during the two last decades an important method for biomolecular structure determination. NMR permits to study biomolecules in solution and gives access to the molecular flexibility at atomic level on a complete structure: in that respect, it is occupying a unique place in structural biology. During the first years of its development, NMR was trying to me...

Nuclear magnetic resonance (NMR) spectroscopy and molecular dynamics (MD) simulations are both techniques that can be used to characterize the structural dynamics of biomolecules and their underlying time scales. Comparison of relaxation parameters obtained through each methodology allows for cross validation of techniques and for complementarity in the analysis of dynamics. Here we present a c...

The classification of well-log responses into separate flow units for generating local permeability models is often used to predict the spatial distribution of permeability in heterogeneous reservoirs. The present research can be divided into two parts; first, the nuclear magnetic resonance (NMR) log parameters are employed for developing a relationship between relaxation time and reservoir poro...