A structural insight into the P1 S1 binding mode of diaminoethylphosphonic and phosphinic acids, selective inhibitors of alanine aminopeptidases
Not Available
Węglarz-Tomczak, Ewelina↗
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The structure of alanine anionic-zwitterionic dimers on Pd(111); formation of salt bridges
Not Available
Burkholder, Luke↗
Competition between Solvation and Intramolecular Hydrogen-Bonding in Microsolvated Protonated Glycine and β-Alanine
Infrared predissociation (IRPD) spectroscopy is used to reveal and compare the microsolvation motifs of GlyH + (H 2 O) n and β-AlaH + (H 2 O) n . The chemical structure of these amino acids differ only in the length of the carbon chain connecting the amine and carboxyl terminals, which nonetheless leads to a significant difference in the strength of the intramolecular C=O···H-N hydrogen bond in the unsolvated ions. This difference makes them useful in our studies of the competition between solvation and internal hydrogen bonding interactions. Analysis of the IRPD results reveals that the sequential addition of water molecules leads to similar effects on the intramolecular interaction in both GlyH + (H 2 O) n and β-AlaH + (H 2 O) n . Solvation of the -NH 3 + group leads to a weakening of the C=O···H-N hydrogen bond, while solvation of the carboxyl -OH leads to a strengthening of this bond. Additionally, we have found that for β-AlaH + , the addition of a H 2 O to the second solvation shell can still influence the strength of the C=O···H-N hydrogen bonding interaction. Lastly because the C=O···H-N interaction in β-AlaH + is stronger than that in GlyH + , more solvent molecules are needed to sufficiently weaken the intramolecular hydrogen bond such that isomers without this bond begin to be energetically competitive; this occurs at n=5 for β-AlaH + and n=1 for GlyH + .
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
The endogenous agonist, β-alanine, activates glycine receptors in rat spinal dorsal neurons
Highlights: • Activation of glycine receptors by β-alanine in substantia gelatinosa neurons. • β-alanine opens Cl{sup −} channels on postsynaptic substantia gelatinosa neurons. • β-alanine acts as a inhibitory neurotransmitter in sunstantia gelatinosa neurons. • β-alanine may be involved in antinociception. β-alanine is a structural analog of glycine and γ-aminobutyric acid (GABA) and is thought to be involved in the modulation of nociceptive information at the spinal cord. However, it is not known whether β-alanine exerts its effect in substantia gelatinosa (SG) neurons of the spinal dorsal horn, where glycine and GABA play an important role in regulating nociceptive transmission from the periphery. Here, we investigated the effects of β-alanine on inhibitory synaptic transmission in adult rat SG neurons using whole-cell patch-clamp. β-alanine dose-dependently induced outward currents in SG neurons. Current-voltage plots revealed a reversal potential at approximately −70 mV, which was close to the equilibrium potential of Cl{sup −}. Pharmacological analysis revealed that β-alanine activates glycine receptors, but not GABA{sub A} receptors. These results suggest that β-alanine hyperpolarizes the membrane potential of SG neurons by activating Cl{sup −} channels through glycine receptors. Our findings raise the possibility that β-alanine may modulate pain sensation through glycine receptors.
60 APPLIED LIFE SCIENCES↗
Taurine and β-alanine intraperitoneal injection in lactating mice modifies the growth and behavior of offspring
Highlights: • Taurine concentration in milk was decreased by the administration of β-alanine. • β-Alanine administration in lactating dams lowered the body weight of offspring. • Decreased taurine concentration in the brain induced hyperactivity in offspring. Taurine, one of the sulfur-containing amino acids, has several functions in vivo. It has been reported that taurine acts on γ-aminobutyric acid receptors as an agonist and to promote inhibitory neurotransmission. Milk, especially colostrum, contains taurine and it is known that milk taurine is essential for the normal development of offspring. β-Alanine is transported via a taurine transporter and a protein-assisted amino acid transporter, the same ones that transport taurine. The present study aimed to investigate whether the growth and behavior of offspring could be altered by modification of the taurine concentration in milk. Pregnant ICR mice were separated into 3 groups: 1) a control group, 2) a taurine group, and 3) a β-alanine group. During the lactation periods, dams were administered, respectively, with 0.9% saline (10 ml/kg, i.p.), taurine dissolved in 0.9% saline (43 mg/10 ml/kg, i.p.), or β-alanine dissolved in 0.9% saline (31 mg/10 ml/kg, i.p.). Interestingly, the taurine concentration in milk was significantly decreased by the administration of β-alanine, but not altered by the taurine treatment. The body weight of offspring was significantly lower in the β-alanine group. β-Alanine treatment caused a significant decline in taurine concentration in the brains of offspring, and it was negatively correlated with total distance traveled in the open field test at postnatal day 15. Thus, decreased taurine concentration in the brain induced hyperactivity in offspring. These results suggested that milk taurine may have important role of regulating the growth and behavior of offspring.
60 APPLIED LIFE SCIENCES↗
SU-E-T-643: Pure Alanine Dosimeter for Verification Dosimetry in IMRT
Purpose: The objective of this study was evaluation of accuracy of pure alanine dosimeters measuring intensity-modulated radiation therapy (IMRT) dose distributions in a thorax phantom. Methods: Alanine dosimeters were prepared in the form of 110 mg pure L-α-alanine powder filled into clear tissue-equivalent polymethylmethacrylate (PMMA) plastic tubes with the dimensions 25 mm length, 3 mm inner diameter, and 1 mm wall thickness. A dose-response calibration curve was established for the alanine by placing the dosimeters at 1.5 cm depth in a 30×30×30 cm{sup 3} solid water phantom and then irradiating on a linac with 6 MV photon beam at 10×10 cm{sup 2} field size to doses ranging from 1 to 5 Gy. Electron paramagnetic resonance (EPR) spectroscopy was used to determine the absorbed dose in alanine. An IMRT treatment plan was designed for a commercial heterogeneous CIRS thorax phantom and the dose values were calculated at three different points located in tissue, lung, and bone equivalent materials. A set of dose measurements was carried out to compare measured and calculated dose values by placing the alanine dosimeters at those selected locations inside the thorax phantom and delivering the IMRT to the phantom. Results: The alanine dose measurements and the IMRT plan dose calculations were found to be in agreement within ±2%. Specifically, the deviations were −0.5%, 1.3%, and −1.7% for tissue, lung, and bone; respectively. The slightly large deviations observed for lung and bone may be attributed to tissue inhomogeneity, steep dose gradients in these regions, and uncontrollable changes in spectrometer conditions. Conclusion: The results described herein confirmed that pure alanine dosimeter was suitable for in-phantom dosimetry of IMRT beams because of its high sensitivity and acceptable accuracy. This makes the dosimeter a promising option for quality control of the therapeutic beams, complementing the commonly used ionization chambers, TLDs, and films.
62 RADIOLOGY AND NUCLEAR MEDICINE↗
Reaction Energetics and 13 C Fractionation of Alanine Transamination in the Aqueous and Gas Phases
The alanine transaminase enzyme catalyzes the transfer of an amino group from alanine to α-ketoglutarate to produce pyruvate and glutamate. Isotope fractionation factors (IFFs) for the reaction +H 3 NCH(CH 3 )COO – + – OOCCH 2 CH 2 C(O)COO – ↔ CH 3 C(O)COO – + + H 3 NCH(CH 2 CH 2 COO – )COO – (zwitterionic neutral alanine + doubly deprotonated α-ketoglutarate ↔ pyruvate + zwitterionic glutamate anion) were calculated from the partition functions of explicitly and implicitly solvated molecules at 298 K. Calculations were done for alanine (noncharge separated, zwitterion, deprotonated), pyruvic acid (neutral, deprotonated), glutamic acid (noncharge separated, zwitterion, deprotonated, doubly deprotonated), and α-ketoglutaric acid (neutral, deprotonated, doubly deprotonated). The computational results, calculated from gas phase- and aqueous-optimized clusters with explicit H 2 O molecules at the MP2/aug-cc-pVDZ and MP2/aug-cc-pVDZ/COSMO levels, respectively, predict that substitution of 13 C at the C2 position of alanine and pyruvic acid and their various forms leads to the C2 position of pyruvic acid/pyruvate being enriched in 13 C/ 12 C ratio by 9‰. Simpler approaches that estimate the IFFs based solely on changes in the zero-point energies (ZPEs) are consistent with the higher-level model. ZPE-based IFFs calculated for simple analogues formaldehyde and methylamine (analogous to the C2 positions of pyruvate and alanine, respectively) predict a 13 C enrichment in formaldehyde of 7–8‰ at the MP2/aug-cc-pVDZ and aug-cc-pVTZ levels. A simple predictive model using canonical functional group frequencies and reduced masses for 13 C exchange between R 2 C=O and R 2 CH–NH 2 predicted enrichment in R 2 C=O that is too large by a factor of two but is qualitatively accurate compared with the more sophisticated models. Our models are all in agreement with the expectation that pyruvate and formaldehyde will be preferentially enriched in 13 C because of the strength of their >C=O bond relative to that of ≡C–NH 2 in alanine and methylamine. 13 C/ 12 C substitution is also modeled at the methyl and carboxylic acid sites of alanine and pyruvic acid, respectively.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Crystal structure of vancomycin bound to the resistance determinant D -alanine- D -serine
Vancomycin is a glycopeptide antibiotic that for decades has been a mainstay of treatment for persistent bacterial infections. However, the spread of antibiotic resistance threatens its continued utility. In particular, vancomycin-resistant enterococci (VRE) have become a pressing clinical challenge. Vancomycin acts by binding and sequestering the intermediate Lipid II in cell-wall biosynthesis, specifically recognizing a D-alanine-D-alanine dipeptide motif within the Lipid II molecule. VRE achieve resistance by remodeling this motif to either D-alanine-D-lactate or D-alanine-D-serine; the former substitution essentially abolishes recognition by vancomycin of Lipid II, whereas the latter reduces the affinity of the antibiotic by roughly one order of magnitude. The complex of vancomycin bound to D-alanine-D-serine has been crystallized, and its 1.20 Å X-ray crystal structure is presented here. This structure reveals that the D-alanine-D-serine ligand is bound in essentially the same position and same pose as the native D-alanine-D-alanine ligand. The serine-containing ligand appears to be slightly too large to be comfortably accommodated in this way, suggesting one possible contribution to the reduced binding affinity. In addition, two flexible hydroxyl groups – one from the serine side chain of the ligand, and the other from a glucose sugar on the antibiotic – are locked into single conformations in the complex, which is likely to contribute an unfavorable entropic component to the recognition of the serine-containing ligand.
36 MATERIALS SCIENCE↗
Enzymatic characterization and crystal structure of biosynthetic alanine racemase from Pseudomonas aeruginosa PAO1
Highlights: • The crystal structure of PaAlr was solved. • Sequences and structures were compared among species with two alanine racemases. • d-Lysine was observed in active site, but not covanlently linked, which is somehow similar but different from PaDadX. • Optimal reaction conditions were characterized. Alanine racemase is a pyridoxal-5′-phosphate (PLP)-dependent enzyme that reversibly catalyzes the conversion of l-alanine to d-alanine. d-alanine is an essential constituent in many prokaryotic cell structures. Inhibition of alanine racemase is lethal to prokaryotes, creating an attractive target for designing antibacterial drugs. Here we report the crystal structure of biosynthetic alanine racemase (Alr) from a pathogenic bacteria Pseudomonas aeruginosa PAO1. Structural studies showed that P. aeruginosa Alr (PaAlr) adopts a conserved homodimer structure. A guest substrate d-lysine was observed in the active site and refined to dual-conformation. Two buffer ions, malonate and acetate, were bound in the proximity to d-lysine. Biochemical characterization revealed the optimal reaction conditions for PaAlr.
60 APPLIED LIFE SCIENCES↗
SU-E-T-608: Perturbation Corrections for Alanine Dosimeters in Different Phantom Materials in High-Energy Photon Beams
Purpose: Alanine dosimeters are often used for in-vivo dosimetry purposes in radiation therapy. In a Monte Carlo study the influence of 20 different surrounding/phantom materials for alanine dosimeters was investigated. The investigations were performed in high-energy photon beams, covering the whole range from {sup 60}Co up to 25 MV-X. The aim of the study is the introduction of a perturbation correction k{sub env} for alanine dosimeters accounting for the environmental material. Methods: The influence of different surrounding materials on the response of alanine dosimeters was investigated with Monte Carlo simulations using the EGSnrc code. The photon source was adapted with BEAMnrc to a {sup 60}Co unit and an Elekta (E{sub nom}=6, 10, 25 MV-X) linear accelerator. Different tissue-equivalent materials ranging from cortical bone to lung were investigated. In addition to available phantom materials, some material compositions were taken and scaled to different electron densities. The depth of the alanine detectors within the different phantom materials corresponds to 5 cm depth in water, i.e. the depth is scaled according to the electron density (n{sub e}/n{sub e,w}) of the corresponding phantom material. The dose was scored within the detector volume once for an alanine/paraffin mixture and once for a liquid water voxel. The relative response, the ratio of the absorbed dose to alanine to the absorbed dose to water, was calculated and compared to the corresponding ratio under reference conditions. Results: For each beam quality the relative response r and the correction factor for the environment kenv was calculated. k{sub env}=0.9991+0.0049 *((n{sub e}/n{sub e,w})−0.7659){sup 3} Conclusion: A perturbation correction factor k{sub env} accounting for the phantom environment has been introduced. The response of the alanine dosimeter can be considered independent of the surrounding material for relative electron densities (n{sub e}/n{sub e,w}) between 1 and 1.4. For denser materials such as bone or much less dense surroundings such as lung, a small correction would be appropriate.
62 RADIOLOGY AND NUCLEAR MEDICINE↗
SU-E-T-799: Verification of a Simultaneous Treatment of Multiple Brain Metastases Using VMAT Technique by a Composite Alanine-Gel Dosimeter Phantom
Purpose: This work presents an end-to-end test using a Gel-Alanine phantom to validate the three-dimensional (3D) dose distribution (DD) delivered by a single isocenter VMAT technique on the simultaneous treatment of multiple brain metastases. Methods: Three cylindrical phantons containing MAGIC-f gel dosimeter were used to measure the 3D DD of a VMAT treatment, the first two were filled with the gel dosimeter (Gel 1 and 2) and the third one was filled with gel and 12 alanine dosimeters distributed along it (Gel 3). Gels 1 and 3 were irradiated and gel 2 was used to map the magnetic resonance image (MRI) scanner field inomogeneities. A CT scan of gel 3 was used for the VMAT treatment planning and 5 alanine pellets were chosen as lesions, around them a PTV was grown and different dose prescriptions were assigned for each one, varying from 5 to 9Gy. Before treatment, the plan was approved in a QA based on an ionization chamber absolute dose measurement, a radiochromic film planar dose measurement and a portal dosimetry per field verification; and also the phantons positioning were verified by ExacTrac 6D correction and OBI kV Cone Beam CT. The gels were irradiated, the MRIs were acquired 24 hours after irradiation and finally, the alanine dosimeters were analysed in a X-band Electron Spin Resonance spectrometer. Results: The association of the two detectors enabled the 3D dose evaluation by gel and punctually inside target volumes by alanine. In the gamma analyses (3%/3mm) comparing the 5 PTVs’ central images DD with TPS expected DD more than 95% of the points were approved. The alanine absolute dose measurements were in agreement with TPS by less than 5%. Conclusion: The gel-alanine phantom enabled the dosimetric validation of multiple brain metastases treatment using VMAT, being an almost ideal tool for this application. This work is partially supported by FAPESP.
60 APPLIED LIFE SCIENCES↗
The alanine detector in BNCT dosimetry: Dose response in thermal and epithermal neutron fields
Purpose: The response of alanine solid state dosimeters to ionizing radiation strongly depends on particle type and energy. Due to nuclear interactions, neutron fields usually also consist of secondary particles such as photons and protons of diverse energies. Various experiments have been carried out in three different neutron beams to explore the alanine dose response behavior and to validate model predictions. Additionally, application in medical neutron fields for boron neutron capture therapy is discussed. Methods: Alanine detectors have been irradiated in the thermal neutron field of the research reactor TRIGA Mainz, Germany, in five experimental conditions, generating different secondary particle spectra. Further irradiations have been made in the epithermal neutron beams at the research reactors FiR 1 in Helsinki, Finland, and Tsing Hua open pool reactor in HsinChu, Taiwan ROC. Readout has been performed with electron spin resonance spectrometry with reference to an absorbed dose standard in a {sup 60}Co gamma ray beam. Absorbed doses and dose components have been calculated using the Monte Carlo codes FLUKA and MCNP. The relative effectiveness (RE), linking absorbed dose and detector response, has been calculated using the Hansen and Olsen alanine response model. Results: The measured dose response of the alanine detector in the different experiments has been evaluated and compared to model predictions. Therefore, a relative effectiveness has been calculated for each dose component, accounting for its dependence on particle type and energy. Agreement within 5% between model and measurement has been achieved for most irradiated detectors. Significant differences have been observed in response behavior between thermal and epithermal neutron fields, especially regarding dose composition and depth dose curves. The calculated dose components could be verified with the experimental results in the different primary and secondary particle fields. Conclusions: The alanine detector can be used without difficulty in neutron fields. The response has been understood with the model used which includes the relative effectiveness. Results and the corresponding discussion lead to the conclusion that application in neutron fields for medical purpose is limited by its sensitivity but that it is a useful tool as supplement to other detectors and verification of neutron source descriptions.
07 ISOTOPE AND RADIATION SOURCES↗
The role of alanine and aspartate aminotransferases in C 4 photosynthesis
Alanine and aspartate are essential transfer metabolites for C 4 species of the NAD-malic enzyme and the phosphoenolpyruvate carboxykinase subtype. To some degree both amino acids are also part of the metabolite shuttle in NADP-malic enzyme plants. In comparison with C 3 species, the majority of C 4 species are therefore characterised by enhanced expression and activity of alanine and aspartate aminotransferases in the photosynthetically active tissue. Both enzymes exist in multiple copies and have been found in different subcellular compartments. We tested whether different C 4 species show preferential recruitment of enzymes from specific lineages and subcellular compartments. Phylogenetic analysis of alanine and aspartate aminotransferases from a variety of monocot and eudicot C 4 species and their C 3 relatives was combined with subcellular prediction tools and the analysis of the according transcript amounts in mature leaves. Recruitment of aspartate aminotransferases from a specific subcellular compartment was strongly connected to the biochemical subtype. Deviation from the main model was however observed in G. gynandra. The configuration of alanine aminotransferases was generally different in monocot and eudicot species. C 4 monocots recruited an alanine aminotransferase from a specific cytosolic branch, but eudicots use alanine aminotransferase copies from a mitochondrial branch. Generally, plants display high plasticity in the setup of the C 4 pathway. Beside the common models for the different C 4 subtypes, individual solutions were found for plant groups or lineages.
59 BASIC BIOLOGICAL SCIENCES↗
dbAMEPNI: a database of alanine mutagenic effects for protein–nucleic acid interactions
Protein–nucleic acid interactions play essential roles in various biological activities such as gene regulation, transcription, DNA repair and DNA packaging. Understanding the effects of amino acid substitutions on protein–nucleic acid binding affinities can help elucidate the molecular mechanism of protein–nucleic acid recognition. Until now, no comprehensive and updated database of quantitative binding data on alanine mutagenic effects for protein–nucleic acid interactions is publicly accessible. Thus, we developed a new database of Alanine Mutagenic Effects for Protein-Nucleic Acid Interactions (dbAMEPNI). dbAMEPNI is a manually curated, literature-derived database, comprising over 577 alanine mutagenic data with experimentally determined binding affinities for protein–nucleic acid complexes. Here, it contains several important parameters, such as dissociation constant (Kd), Gibbs free energy change (ΔΔG), experimental conditions and structural parameters of mutant residues. In addition, the database provides an extended dataset of 282 single alanine mutations with only qualitative data (or descriptive effects) of thermodynamic information.
59 BASIC BIOLOGICAL SCIENCES↗
WE-AB-BRB-07: Alanine and Monte Carlo Determined Beam Quality Corrections for Nonstandard Fields of the Varian TrueBeam Accelerator
Purpose: To determine beam quality correction factors for flattened and unflattened beams of the Varian TrueBeam™ accelerator using alanine measurements and Monte Carlo calculations. Methods: Measurements were performed using L-α-alanine pellets encased in Virtual Water™ paddles. These were irradiated in liquid water using various field sizes of the 6MV and 10MV beam energies of the TrueBeam™, with both flattening-filter-free (FFF) and flattened beam modes. Measurements were also performed in a 10×10 cm{sup 2} {sup 60}Co field. Pellets were read out by the National Physical Laboratory (NPL, Teddington, UK) using electron paramagnetic resonance (EPR) spectrometry, and results were corrected for energy dependence using graphite calorimetry. Beam quality correction factors (k{sub Q}, k{sub Q}msr,Q, and k{sub Q}clin,Q{sub msr}) were determined for three ionization chambers: an Exradin A12 Farmer-type chamber, an Exradin A1SL scanning chamber, and an Exradin A26 microchamber. All chambers were modeled in the egs-chamber user code of EGSnrc. Sources were created using Varian-supplied IAEA-compliant phase spaces and the BEAMnrc user code, and were validated by comparing measured and simulated dose profiles. Results: Measured and calculated k{sub Q} values agreed within uncertainties, showing the chamber models to be reliable. A comparison of measured and calculated k{sub Q}msr,Q results with TG-51-based values showed that TG-51 adequately accounts for variations in beam quality between flattened and unflattened 10×10 cm{sup 2} fields. Small field corrections, k{sub Q}clin,Q{sub msr}, were determined to be up to 5%, referenced to a 10×10 cm{sup 2} field of the same energy and mode. Conclusion: Beam quality corrections were determined for several beam energies of the TrueBeam™ accelerator using Monte Carlo calculations and were validated using measurements with alanine. Values of k{sub Q} determined using TG-51 were found to be adequate for FFF reference fields. However, small field corrections are necessary for both flattened and unflattened beams to ensure greater treatment planning accuracy.
46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
Microsolvation Structures of Protonated Glycine and L -Alanine
The IR predissociation spectra of microsolvated glycine and l-alanine, GlyH + (H 2 O) n and AlaH + (H 2 O) n , n = 1–6, are presented. The assignments of the solvation structures are aided by H 2 O/D 2 O substitution, IR-IR double resonance spectroscopy, and computational efforts. The analysis reveals the water–amino acid as well as the water–water interactions, and the subtle effects of the methyl side chain in L-alanine on the solvation motif are also highlighted. The bare amino acids exhibit an intramolecular hydrogen bond between the protonated amine and carboxyl terminals. In the n = 1–2 clusters, the water molecules preferentially solvate the protonated amine group, and we observed differences in the relative isomer stabilities in the two amino acids due to electron donation from the methyl weakening the intramolecular hydrogen bond. The structures in the n = 3 clusters show a further preference for solvation of the carboxyl group in l-alanine. For n = 4–6 clusters, the solvation structure of the two amino acids is remarkably similar, with one dominant isomer present in each cluster size. The first solvation shell is completed at n = 4, evidenced by a lack of free NH and OH stretches on the amino acid, as well as the first observation of H 2 O–H 2 O interactions in the spectra of n = 5. Finally, we note that calculations at the density functional theory (DFT) level show excellent agreement with the experiment for the smaller clusters. Furthermore, when water–water interactions compete with water–amino acid interactions in the larger clusters, DFT results show greater disagreement with experiment when compared to MP2 results.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Structural basis for substrate binding and specificity of a sodium–alanine symporter AgcS
The amino acid, polyamine, and organocation (APC) superfamily is the second largest superfamily of membrane proteins forming secondary transporters that move a range of organic molecules across the cell membrane. Each transporter in the APC superfamily is specific for a unique subset of substrates, even if they possess a similar structural fold. The mechanism of substrate selectivity remains, by and large, elusive. As such, here, we report two crystal structures of an APC member from Methanococcus maripaludis , the alanine or glycine:cation symporter (AgcS), with L - or D -alanine bound. Structural analysis combined with site-directed mutagenesis and functional studies inform on substrate binding, specificity, and modulation of the AgcS family and reveal key structural features that allow this transporter to accommodate glycine and alanine while excluding all other amino acids. Mutation of key residues in the substrate binding site expand the selectivity to include valine and leucine. These studies provide initial insights into substrate selectivity in AgcS symporters.
59 BASIC BIOLOGICAL SCIENCES↗
Hydrogen bonds in crystalline D -alanine: diffraction and spectroscopic evidence for differences between enantiomers
Enantiomeric amino acids have specific physiological functions in complex biological systems. Systematic studies focusing on the solid-state properties of D-amino acids are, however, still limited. To shed light on this field, structural and spectroscopic studies of D-alanine using neutron powder diffraction, polarized Raman scattering and ab initio calculations of harmonic vibrational frequencies were carried out. Clear changes in the number of vibrational modes are observed as a function of temperature, which can be directly connected to variations of the N—D bond lengths. These results reveal dissimilarities in the structural properties of D-alanine compared with L-alanine.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗