Abstract
Quantum chemical calculations were made, to study NH-Cl hydrogen bonds of two amino acid hydrochloride salts called alanine and threonine. The Nuclear Magnetic Resonance and Nuclear Quadrupole Resonance parameters for nitrogen and chlorine were calculated via four functionals such as, B3LYP, M062X, M06L, and CAM-B3LYP and by applying the 6-311++G(d,p) basis set. One of the functionals produced more accurate results. Geometry optimization was performed using the M062X/6-31++G(d,p) method, and Natural Bond Orbitals analysis was performed by applying the M062X/6-311++G(d,p) level. This study examined Nuclear Magnetic Resonance and Nuclear Quadrupole Resonance parameters with changes in structure from monomer to pentamer and investigated correlations between Natural Bond Orbitals parameters and Nuclear Magnetic Resonance or Nuclear Quadrupole Resonance parameters. The Natural Bond Orbitals parameters were used to investigate changes in structural parameters along with crystal development.
Highlights
Properties of the hydrogen bond are well known because it has been the subject of many investigations.[1,2,3,4,5,6] Hydrogen bonds have an important role in biological systems[7] and in the determination of structures and properties of large molecules in biochemistry, chemistry, and materials science.[8,9,10,11,12] The detection of molecular structure in Ion Channels is possible by studying the hydrogen bonds
Most information regarding the structure of ion channels has been obtained by X-ray crystallography,[17,18] but in this study, the goal is to evaluate any changes in the structure of these channels by using solid-state nuclear magnetic resonance (SSNMR) and nuclear quadrupole resonance (NQR).[19]
In an alanine hydrochloride salt, the nitrogen atom can contribute to hydrogen bonding with a chlorine atom of a neighboring molecule, but it is not possible for a nitrogen atom in the threonine hydrochloride salt, and it contributes to one hydrogen bond
Summary
Properties of the hydrogen bond are well known because it has been the subject of many investigations.[1,2,3,4,5,6] Hydrogen bonds have an important role in biological systems[7] and in the determination of structures and properties of large molecules in biochemistry, chemistry, and materials science.[8,9,10,11,12] The detection of molecular structure in Ion Channels is possible by studying the hydrogen bonds. Most information regarding the structure of ion channels has been obtained by X-ray crystallography,[17,18] but in this study, the goal is to evaluate any changes in the structure of these channels by using solid-state nuclear magnetic resonance (SSNMR) and nuclear quadrupole resonance (NQR).[19] In general, the study of biological molecules, such as proteins, use the NMR spectroscopy technique that is beneficial for determining structure in both the solution[20,21] and solid states.[22,23] Solid-state NMR has been considered a lot over the past several decades,[24,25] including studies on proteins,[26] polymers, inorganic materials,[27] as well as clays and minerals.[28] More accurate information can be obtained by using NQR data in addition to NMR data.[29] We can understand any changes in a The CLCNKB gene belongs to the CLC family of genes, which provide instructions for making chloride channels These channels, which transport negatively charged chlorine atoms (chloride ions), play a key role in a cell's ability to generate and transmit electrical signals. The official name of this gene is »chloride voltagegated channel Kb.« CLCNKB is the gene's official symbol
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