Toward direct determination of conformations of protein building units from multidimensional NMR experiments. V. NMR chemical shielding analysis of N-formyl-serinamide, a model for polar side-chain containing peptides

Toward direct determination of conformations of protein building units from multidimensional NMR experiments I. A theoretical case study of For-Gly-NH2 and For-L-Ala-NH2

The effects of isomerism and side chain mutation on binding energy and NMR/NQR tensors of L-methionylasparagine and L-asparagylmethionine

Density functional theory methods(DFT) and natural bond orbital (NBO) analysis were used to investigate the effects of isomerism and side chain mutation at a microscopic level on the stability, binding energy and NMR/NQR tensors of structural isomers, L- methionylasparagine (Met-Asn) and L- asparagylmethionine (Asn-Met) in the gas phase. The results represented that the isomerism and side chain...

Thermodynamics, Solvents effects and 1H ,13C NMR Shielding :Theoretical studies of Adamantane

Some of the Adamantane properties were calculated in this study. Chemical shift, free energy ofsolvation, free energy of cavity formation, Henry's law constant, and other properties ofAdamantane in dry phase, three solvents and three temperatures have been calculated with Abinitio method base on density functional theory (DFT) at B3lyp/6-31g, B31yp/6-31g*, B3lyp/6-31+g* and B3lyp/6-31++g** leve...

Automated protein fold determination using a minimal NMR constraint strategy.

Determination of precise and accurate protein structures by NMR generally requires weeks or even months to acquire and interpret all the necessary NMR data. However, even medium-accuracy fold information can often provide key clues about protein evolution and biochemical function(s). In this article we describe a largely automatic strategy for rapid determination of medium-accuracy protein back...

A computational investigation on NMR Characterization and electronic properties of some zigzag nanotubes

DFT calculations were applied to evaluate the electronic and magnetic properties of zigzag BC2Nnanotubes based on the 13C, 15N, and 11B NMR parameters and natural charge analysis. Weconsidered three types of zigzag nanotubes, ZZ-1, ZZ-2, and ZZ-3 (n, 0) with n = 8, 12, and 14. Theobtained results indicated the divisions of the electrostatic environments around C nuclei into a fewlayers, consist...