Bikshandarkoil R. Srinivasan, K. R. Priolkar
The L-arginine mixed potassium dihydrogenphosphate (KDP) crystal reported by Saravanan et al Indian J Pure App Phys 51 (2013) 254, is a dubious crystal. The reported unit cell parameters contradict the definition of the tetragonal crystal system.
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During a bioInspired crystallization process, incorporation of amino acids into the crystal structure of ZnO induces lattice strain that leads to linear bandgap shifts.
We studied the electronic and the structural properties of amino acids (alanine, glycine, and histidine) attached to graphene oxide (GO) by peptide bonding, via plane wave pseudopotential total-energy calculations within the local spin density approximation (LSDA). The HOMO-LUMO gap, the Hirshfeld charges, and the equilibrium geometrical structures exhibit keen variations depending on the species of the attached amino acid. The GO-amino acid system appears to be a good candidate as a biosensor.
Elucidating the underlying principles behind band gap engineering is paramount for the successful implementation of semiconductors in photonic and optoelectronic devices. Recently it has been shown that the band gap of a wide and direct band gap semiconductor, such as ZnO, can be modified upon co-crystallization with amino acids, with the role of the biomolecules remaining unclear. Here, by probing and modeling the light emitting properties of ZnO-amino acid co-crystals, we identify the amino acids role on this band gap modulation and demonstrate their effective chirality transfer to the inter…
In this work, experimental and data analysis procedures were developed and applied for studying amino acid crystals by means of X-ray phase measurements. It clearly demonstrated the sensitivity of invariant triplet phases to electronic charge distribution in D-alanine crystal, providing useful information on intermolecular forces for molecular dynamics calculations. Feasibility of phase measurements to investigate radiation damage mechanisms is also discussed on experimental and theoretical grounds.
Incorporation of organic molecules into the lattice of inorganic crystalline hosts is a common phenomenon in biomineralization, and has been shown to alter various properties of the crystalline host. Taking this phenomenon as our source of inspiration, we show herein that incorporation of specific single amino acids into the lattice of manganese (II) carbonate strongly alters its inherent magnetic properties. At room temperature, the magnetic susceptibility of the amino-acid-incorporating paramagnetic MnCO3 decreases, following a simple rule of mixtures. When cooled below the Néel temperature,…
Amino acids are essential to all life. However, our understanding of some aspects of their intrinsic structure, molecular chemistry, and electronic structure is still limited. In particular the nature of amino acids in their crystalline form, often essential to biological and medical processes, faces a lack of knowledge both from experimental and theoretical approaches. An important experimental technique that has provided a multitude of crucial insights into the chemistry and electronic structure of materials is X-ray photoelectron spectroscopy. Whilst the interpretation of spectra of simple …
The interaction of amino acids (glycine, L-valine, L-isoleucine and L-leucine) with alumina surface was studied to induce partial hydrophobization and production of ultrastable particle-stabilised foams. The evaluation of these amino acids was carried out by mechano-quantum simulations followed by experimental tests (foamability, zeta potential, contact angle and foam lifetime measurements). The experimental results agreed with the trends pointed out by the simulations. The selected amino acids interact with alumina particles in aqueous media and in a broader pH range, leading to hydrophobizat…
THz spectroscopy on amino acids
本研究通过太赫兹光谱分析L-丝氨酸与L-半胱氨酸的振动特性，揭示侧链原子差异对光谱的影响、半胱氨酸的低温相变及软激发现象，验证了THz光谱的参数校准与指纹识别作用。
Aqueous solutions of amino acid ionic liquids (AAILs) are of high importance for applications in protein synthesis and solubilization, enzymatic reactions, templates for synthetic study, etc. This work employs molecular dynamics simulations using our own force field to investigate shear viscosity and cluster compositions of three 1-ethyl-3-methylimidazolium (emim) amino acid salts: [emim][ala], [emim][met], and [emim][trp] solutions (2, 5, 10, 20, 30 mol%) in water at 310 K. We, for the first time, establish simple correlations between cluster composition, on one side, and viscosity, on anothe…
High-pressure torsion processing of serine and glutamic acid: Understanding mechanochemical behavior of amino acids under astronomical impacts
本研究利用高压扭转（HPT）模拟天文撞击，对陨石中存在的L-丝氨酸和L-谷氨酸进行处理，发现其无化学/相变但产生微观结构与力学变化，验证了氨基酸在陨石中稳定存在的合理性。
Composite hybrid gold crystals are of profound interest in various research areas ranging from materials science to biology. Their importance is due to their unique properties and potential implementation, for example in sensing or in bio-nanomedicine. Here we report on the formation of hybrid organic-metal composites via the incorporation of selected amino acids histidine, aspartic acid, serine, glutamine, alanine, cysteine, and selenocystine into the crystal lattice of single crystals of gold. We used electron microscopy, chemical analysis and high-resolution synchrotron powder X ray diffrac…
Abstract. Ionic liquids (ILs) constitute an emerging field of research. New ILs are continuously introduced involving more and more organic and inorganic ions. Amino acid based ILs (AAILs) represent a specific interest due to their evolutional connection to proteins. We report a new non- polarizable force field (FF) for the eight AAILs comprising 1-ethyl-3-methylimidazolium cation and amino acid anions. The anions were obtained via deprotonation of carboxyl group. Specific cation-anion non-covalent interactions have been taken into account by computing electrostatic potential for ion pairs, in…
In interfaces between inorganic and biological materials relevant for technological applications, the general challenge of structure determination is exacerbated by the high flexibility of bioorganic components, chemical bonding, and charge rearrangement at the interface. In this paper, we investigate a chemically complex building block, namely, the arginine (Arg) amino-acid interfaced with Cu, Ag and Au (111) surfaces. We investigate how the environment changes the accessible conformational space of this amino acid, by building and analyzing a database of thousands of structures optimized wit…
New ionic liquids (ILs) are continuously introduced involving an increasing number of organic and inorganic ions. Amino acid based ILs (AAILs) represent a specific interest due to their natural origin and, allegedly, low cost. We apply our recently developed force field for imidazolium-based AAILs to investigate structure properties in their aqueous solutions via molecular dynamics (MD) simulations. By reporting cluster analysis, radial distribution functions and spatial distribution functions, we argue that AAIL ions are well dispersed in the aqueous media, irrespective of the AAIL content. A…
Ionic liquids (ILs) constitute one of the most active fields of research nowadays. Many organic and inorganic molecules can be converted into ions via relatively simple procedures. These ions can be combined into ILs. Amino acid based ILs (AAILs) represent a specific interest due to solubilization of biological species, participation in enzymatic catalysis, and capturing toxic gases. We develop a new force field (FF) for the seven selected AAILs comprising 1-ethyl-3-methylimidazolium cation and amino acid anions with polar residues. The anions were obtained via deprotonation of carboxyl group.…
A density functional theory study of amino acids on Mg and Mg-based alloys
本研究利用密度泛函理论探讨了氨基酸在镁及镁基合金表面的吸附行为，分析了合金元素对吸附影响及水环境对吸附作用的效应。
Sublimation of orientated amino acid films for reliable, amplified piezoelectric performance
本研究通过升华氨基酸至导电基底，制备出均匀取向的多晶薄膜，获得超过单晶的压电响应，其中L-缬氨酸薄膜达9.6 pC/N，且性能高度一致可重复。
Bubble-Burst Synthesis of Ammonia, Amino Acids, and Urea Under Ambient, Catalyst-Free Conditions
本研究提出一种无催化剂、环境温度下利用气泡破裂诱导微环境合成氨、尿素和氨基酸等氮基化合物的方法，通过局部释放能量解离分子产生活性物种驱动反应，为分散式肥料生成提供可扩展平台。
In the present work, molecular dynamics study of diffusion of Gamma Aminobutyric acid in water at different temperatures 298.2 K, 303.2 K, 313.2 K, 323.2 K, 333.2 K have been performed. The solute and solvent is modeled using OPLS AA platform. The structure of the system is analyzed using RDF of different atom or molecule pairs. In all the cases, at least two or more peaks were obtained which suggests appreciable amount of interaction between atoms and molecules. The self diffusion coefficient of GABA and water is calculated from mean square displacement (MSD) plot using Einstein's relation. B…
The electrical properties of a set of seven-helix transmembrane proteins, whose space arrangement (3D structure) is known, are investigated by using regular arrays of the amino acids. These structures, specifically cubes, have topological features similar to those shown by the chosen proteins. The theoretical results show a good agreement between the predicted current-voltage characteristics obtained from a cubic array and those obtained from a detailed 3D structure. The agreement is confirmed by available experiments on bacteriorhodopsin. Furthermore, all the analyzed proteins are found to sh…
Impacts by small solar system bodies (meteoroids, asteroids, comets and transitional objects) are characterized by a combination of energy dynamics and chemical modification on both terrestrial and small solar system bodies. In this context, the discovery of glycine amino acid in meteorites and comets has led to a hypothesis that impacts by astronomical bodies could contribute to delivery and polymerization of amino acids in the early Earth to generate proteins as essential molecules for life. Besides the possibility of abiotic polymerization of glycine, its decomposition by impacts could gene…
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