J. Balakrishnan
Group theoretical concepts are invoked in a specific model to explain how only twenty amino acids occur in nature out of a possible sixty four. The methods we use enable us to justify the occurrence of the recently discovered twenty first amino acid selenocysteine, and also enables us to predict the possible existence of two more, as yet undiscovered amino acids.
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The previously formulated model for the evolution of the genetic code was shown to clarify why base triplets of some precursor amino acids differ by a single base from product amino acid codons, while others show less homology. First, the model indicated that the direction of code evolution changed on expansion from the N-fixers code (stage 2). Growth of the code from 16 codons in the NAN column (N, any standard nucleotide) proceeded by assignment of codons in the GNN, ANN, CNN and UNN rows. Expansion phase (stage 4 to 7) precursor/product pairs that spanned this shift included aspartate/threo…
A mechanism for creating an enantioenrichment in the amino acids, the building blocks of the proteins, that involves global selection of one handedness by interactions between the amino acids and neutrinos from core-collapse supernovae is described. The chiral selection involves the dependence of the interaction cross sections on the orientations of the spins of the neutrinos and the 14N nuclei in the amino acids, or in precursor molecules, which in turn couple to the molecular chirality. It also requires an asymmetric distribution of neutrinos emitted from the supernova. The subsequent chemic…
The Supernova Neutrino Amino Acid Processing model, which uses electron anti-neutrinos and the magnetic field from a source object such as a supernova to selectively destroy one amino acid chirality, is studied for possible sites that would produce meteoroids having partially left-handed amino acids. Several sites appear to provide the requisite magnetic field intensities and electron anti-neutrino fluxes. These results have obvious implications for the origin of life on Earth.
Window profiles of amino acids in protein sequences are taken as a description of the amino acid environment. The relative entropy or Kullback-Leibler distance derived from profiles is used as a measure of dissimilarity for comparison of amino acids and secondary structure conformations. Distance matrices of amino acid pairs at different conformations are obtained, which display a non-negligible dependence of amino acid similarity on conformations. Based on the conformation specific distances clustering analysis for amino acids is conducted.
Using the crystal basis model of the genetic code, a set of relations between the physical-chemical properties of the amino acids are derived and compared with the experimental data. A prevision for the not yet measured thermodynamical parameters of three amino acids is done.
The sequence of amino acid monomers in the primary structure of a protein is decided by the corresponding sequence of codons (triplets of nucleic acid monomers) on the template messenger RNA (mRNA). The polymerization of a protein, by incorporation of the successive amino acid monomers, is carried out by a molecular machine called ribosome. We develop a stochastic kinetic model that captures the possibilities of mis-reading of mRNA codon and prior mis-charging of a tRNA. By a combination of analytical and numerical methods we obtain the distribution of the times taken for incorporation of the …
A method is described where the aminoacyl-tRNA synthetase system is used to create very small devices for quantitative analysis of the amino acids that occur in proteins. The basis of the method is that each of the 20 synthetases and/or a tRNA specific for a different amino acid is separated spatially (e.g. in tiny chambers or on a surface). The reactions catalyzed by all 20 synthetases are monitored in a spatially resolved manner. Each separately positioned synthetase or tRNA will signal its cognate amino acid. The synthetase reactions can be monitored using continuous spectroscopic assays. A…
In this article, we have compared the metal-amino acid interactions in Tyr-Ag and Phe-Ag complexes through pH dependent SERS measurements. By analyzing the variation in relative intensities of SERS bands with the pH of the amino acid solution, we have obtained the orientation and conformation of the amino acid molecules on the Ag surface. The results obtained from our experimental studies are supported by the the energy minimized strucutres and the observed charge distributions in different terminals of the molecules. This, in a way, shows that SERS measurements not only exhibit the interactio…
The primitive data for deducing the Miyazawa-Jernigan contact energy or BLOSUM score metrix are the pair frequency counts. Each amino acid corresponds to a distribution. Taking the Kullback-Leibler distance of two probability distributions as resemblance coefficient and relating cluster to mixed population, we perform cluster analysis of amino acids based on the frequecy counts data. Furthermore, Ward's clustering is also obtained by adopting the average score as an objective function. An ordinal cophenetic is introduced to compare results from different clustering methods.
The genetic code maps the sixty-four nucleotide triplets (codons) to twenty amino-acids. Some argue that the specific form of the code with its twenty amino-acids might be a 'frozen accident' because of the overwhelming effects of any further change. Others see it as a consequence of primordial biochemical pathways and their evolution. Here we examine a scenario in which evolution drives the emergence of a genetic code by selecting for an amino-acid map that minimizes the impact of errors. We treat the stochastic mapping of codons to amino-acids as a noisy information channel with a natural fi…
Measurements of the isotopic abundances in meteoritic amino acids have found enhancements of $^2$H/H, $^{15}$N/$^{14}$N, and $^{13}$C/$^{12}$C in the amino acids in the meteorites studied. We show that they are consistent with the processing of the constituents of the meteorites by electron anti-neutrinos that would be expected from a core-collapse supernova or neutron-star merger. Using theoretical electron anti-neutrino cross sections we are able to predict these isotopic ratio variations depending on the time-integrated anti-neutrino flux at the site where the amino acids were processed.
Many commonly used force fields for protein systems such as AMBER, CHARMM, GROMACS, OPLS, and ECEPP have amino-acid-independent force-field parameters of main-chain torsion-energy terms. Here, we propose a new type of amino-acid-dependent torsion-energy terms in the force fields. As an example, we applied this approach to AMBER ff03 force field and determined new amino-acid-dependent parameters for $ψ$ and $ψ'$ angles for each amino acid by using our optimization method, which is one of the knowledge-based approach. In order to test the validity of the new force-field parameters, we then perfo…
We report on the successful synthesis and hyperpolarization of N unprotected α amino acid ethyl acrylate esters and extensively, on an alanine derivative hyperpolarized by PHIP (4.4$\pm$1% $^{13}$C-polarization), meeting required levels for in vivo detection. Using water as solvent increases biocompatibility and the absence of N-protection is expected to maintain biological activity.
The quantum enveloping algebra U_q(sl(2) \oplus sl(2)) in the limit q \to 0 is proposed as a symmetry algebra for the genetic code. In this approach the triplets of nucleotids or codons in the DNA chain are classified in crystal bases, tensor product of U_{q \to 0}(sl(2) \oplus sl(2)) representations. Such a construction might be compared to the baryon classification from quark building blocks in elementary particles physics, one of the main differences standing in the property of a crystal base to provide a natural order in the state constituents, this order being crucial in the codon. Then a…
The origin of chirality, closely related to the evolution of life on the earth, has long been debated. In 1991, Abdus Salam suggested a novel approach to achieve biomolecular homochirality by a phase transition. In his subsequent publication, he predicted that this phase transition could eventually change D-amino acids to L-amino acids as C -H bond would break and H atom became a superconductive atom. Since many experiments denied the configuration change in amino acids, Salam hypothesis aroused suspicion. This paper is aimed to provide direct experimental evidence of a phase transition in ala…
Amino acids in solar system bodies may have played a key role in the chemistry that led to the origin of life on Earth. We present laboratory studies testing the stability of amino acids against gamma radiation photolysis. All the 20 chiral amino acids in the levo form used in the proteins of the current terrestrial biochemistry have been irradiated in the solid state with gamma radiation to a dose of 3.2 MGy which is the dose equivalent to that derived by radionuclide decay in comets and asteroids in 1.05x109 years. For each amino acid the radiolysis degree and the radioracemization degree wa…
Using molecular dynamics simulations, the structure of model mini-protein was thoroughly characterized in the imidazolium-based amino acid ionic liquids and their aqueous solutions. We report that the mini-protein is more stable when AAIL is added as a cosolvent. Complete substitution of water by organic cations and anions further results in hindered conformational flexibility of the mini-protein. This observation suggests that AAILs are able to defend proteins from thermally induced denaturation. We show by means of radial distributions that the mini-protein is efficiently solvated by both so…
The present study reports on the bio-organic composition of a deep-sea venting hydrothermal system originating from arc volcanism; the origin of the particulates in hydrothermal fluids from the Suiyo Seamount in the southern Izu-Bonin (Ogasawara) Arc is discussed with regard to amino compounds. Chimney samples on deep-sea hydrothermal systems and core samples at Suiyo Seamount were determined for amino acids, and occasionally amino sugars. Two types of chimney samples were obtained from active hydrothermal systems by submersible vehicles: one was natural chimney (NC) on a hydrothermal natural …
A mechanism for creating amino acid enantiomerism that always selects the same global chirality is identified, and subsequent chemical replication and galactic mixing that would populate the galaxy with the predominant species is described. This involves: (1) the spin of the 14N in the amino acids, or in precursor molecules from which amino acids might be formed, coupling to the chirality of the molecules; 2) the neutrinos emitted from the supernova, together with magnetic field from the nascent neutron star or black hole formed from the supernova selectively destroying one orientation of the …
The primitive data for deducing the Miyazawa-Jernigan contact energy or BLOSUM score matrix consists of pair frequency counts. Each amino acid corresponds to a conditional probability distribution. Based on the deviation of such conditional probability from random background, a scheme for reduction of amino acid alphabet is proposed. It is observed that evident discrepancy exists between reduced alphabets obtained from raw data of the Miyazawa-Jernigan's and BLOSUM's residue pair counts. Taking homologous sequence database SCOP40 as a test set, we detect homology with the obtained coarse-grain…
How robust is the natural genetic code with respect to mistranslation errors? It has long been known that the genetic code is very efficient in limiting the effect of point mutation. A misread codon will commonly code either for the same amino acid or for a similar one in terms of its biochemical properties, so the structure and function of the coded protein remain relatively unaltered. Previous studies have attempted to address this question more quantitatively, namely by statistically estimating the fraction of randomly generated codes that do better than the genetic code regarding its overa…
Topological properties of native folds are obtained from statistical analysis of 160 low homology proteins covering the four structural classes. This is done analysing one, two and three-vertex joint distribution of quantities related to the corresponding network of amino acid residues. Emphasis on the amino acid residue hydrophobicity leads to the definition of their center of mass as vertices in this contact network model with interactions represented by edges. The network analysis helps us to interpret experimental results such as hydrophobic scales and fraction of buried accessible surface…
Computational predictions of nutrient precipitation for intensified cell 1 culture media via amino acid solution thermodynamics
本研究利用氨基酸热力学和UNIFAC参数预测细胞培养基营养素沉淀，验证于三元/四元溶液，作为数字孪生优化培养基组成。
Amino acids are considered to be prime ingredients in chemistry, leading to life. Glycine is the simplest amino acid and most commonly found in animal proteins. It is a glucogenic and non-essential amino acid that is produced naturally by living bodies and plays a key role in the creation of several other important bio-compounds and proteins. We report the first spectroscopic detection of the rotational absorption lines of the simplest amino acid glycine (NH$_{2}$CH$_{2}$COOH) with confirmer I and II in the atmosphere of Venus using the archival data from the Atacama Large Millimeter/Submillim…
The discovery of amino acids in meteorites has presented two clues to the origin of their processing subsequent to their formation: a slight preference for left-handedness in some of them, and isotopic anomalies in some of their constituent atoms. In this article we present theoretical results from the Supernova Neutrino Amino Acid Processing (SNAAP) model, which uses electron anti-neutrinos and the magnetic fields from source objects such as supernovae or colliding neutron stars to selectively destroy one amino acid chirality and to create isotopic abundance shifts. For plausible magnetic fie…
What are proteins made from, as the working parts of the living cells protein machines? To answer this question, we need a technology to disassemble proteins onto elementary func-tional details and to prepare lumped description of such details. This lumped description might have a multiple material realization (in amino acids). Our hypothesis is that informational approach to this problem is possible. We propose a way of hierarchical classification that makes the primary structure of protein maximally non-random. The first steps of the suggested research program are realized: the method and th…
The systematics of indices of physico-chemical properties of codons and amino acids across the genetic code are examined. Using a simple numerical labelling scheme for nucleic acid bases, data can be fitted as low-order polynomials of the 6 coordinates in the 64-dimensional codon weight space. The work confirms and extends recent studies by Siemion of amino acid conformational parameters. The connections between the present work, and recent studies of the genetic code structure using dynamical symmetry algebras, are pointed out.
An In Silico model to relate the properties of proteins to the structure, sequence, function and evolutionary history of proteins is shown. The derived ideal sequences for amino acid residues in proteins can then be considered as attractors for structures of actual protein families and their functions. Hopfield networks1 can then act as GCMs (General Content Addressable Memories) when they are trained to recall unique pre-determined states when presented with information associated with that state. The tertiary structure of proteins is determined by structurally enforced interactions between r…
Raman spectra of amino acids and peptides from machine learning polarizabilities
本研究训练机器学习模型预测20种氨基酸极化率，结合经典力场分子动力学模拟拉曼光谱，发现神经网络模型可迁移性更佳，且在训练集中加入肽键结构可显著提升小肽预测精度。
Extensive molecular dynamics simulations reveal that the interactions between proteins and poly(ethylene glycol)(PEG) can be described in terms of the surface composition of the proteins. PEG molecules accumulate around non-polar residues while avoiding polar ones. A solvent-accessible-surface-area model of protein adsorption on PEGylated nanoparticles accurately fits a large set of data on the composition of the protein corona recently obtained by label-free proteomic mass spectrometry.
The in silico design of peptides and proteins as binders is useful for diagnosis and therapeutics due to their low adverse effects and major specificity. To select the most promising candidates, a key matter is to understand their interactions with protein targets. In this work, we present PARCE, an open source Protocol for Amino acid Refinement through Computational Evolution that implements an advanced and promising method for the design of peptides and proteins. The protocol performs a random mutation in the binder sequence, then samples the bound conformations using molecular dynamics simu…
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