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effects are observed when a reaction rate or equilibrium constant changes as a result of isotopic substitution. 1 They continue to be used as valuable tools to provide insight into molecular structure ...
and a 3D model is proposed. Processes in Isotopes and Molecules IOP Publishing Journal of Physics: Conference Series 182 (2009) 012008 doi:10.1088/1742-6596/182/1/012008 Analysis of the secondary structure ...
transfer reaction. To explore this issue, the nature of secondary kinetic isotope effects is investigated by means of molecular mechanics and ab initio simulations of a model system in which intramolecular ...
by electronic structure theory, and (2) a free energy perturbation method in path integral simulation is used to determine both kinetic isotope effects (KIEs). In this approach, which is called the PI-FEP/UM ...
such as force fields, internal rotation, anharmonicity, primary and secondary isotope effects , substituent effects , and charge densities. Some of the recent technological advances which have contributed ...
We investigate the primary, secondary , and vicinal hydrogen/deuterium (H/D) isotope effects on the geometry of the two intramolecular hydrogen bonds in porphycene. Multidimensional potential energy ...
to secondary structure composition when with kinetic H/D amide hydrogen bonds are divided into two classes. The number of helical hydrogen bonds correlates with an average equili- isotope effects –1 –1 brium ...
molecular weight of protein. Vibrational spectroscopy, including FTIR and Raman spectroscopies, has been extensively employed to investigate secondary structures and conformational dynamics of protein-protein ...
the spectral overlap in the amide I/I′ region in the spectra of protein–protein complexes, and therefore allows more accurate determination of secondary structures of individual protein component in the complex ...
Crystallographic, isotopic labeling nmr and transferred nuclear Overhauser effect studies have highlighted the extended conformation as a very important element of secondary structure at the binding ...
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