Narrow Results

We study nonclassic solitonic structures on the modified oscillator — chain proposed by Peyrard and Bishop to model DNA. The two DNA's strands are linked together by hydrogen bonds that are modeled by the Morse potential. This Peyrard–Bishop model with inharmonic potential in the optical part of the Hamiltonian gives rise to several nonclassical solutions, i.e., compact-cusp and anti-peak or crowd like soliton solutions. These structures could represent not only local openings of base pairs, but also the inverse process that heals the formation of broken hydrogen bonds.

The aim of this paper is to use topological concepts in the construction of flexible mathematical models in the field of biological mathematics. Also, we will build new topographic types to study recombination of deoxyribonucleic acid (DNA) and ribonucleic acid (RNA). Finally, we study the topographical properties of constructed operators and the associated topological spaces of DNA and RNA.

A new tin(IV) corrole, 5,10,15-tris(4-methoxycarbonylphenyl) corrole tin(IV) (1-Sn) was synthesized and characterized. The DNA binding, photocleavage and anti-cancer activity were studied and compared with its free-base. The interaction of 1-Sn and its free-base 1 with calf thymus DNA had been investigated by spectroscopic methods, viscosity measurements and molecular docking analysis. The results revealed that 1-Sn and 1 could interact with calf thymus DNA via an outside groove binding mode. Furthermore, although 1 displayed no photonuclease activity, 1-Sn exhibited good photonuclease activity as indicated by agarose gel electrophoresis, and superoxide anion might be the active intermediate for the DNA scission. Finally, 1 was nontoxic but 1-Sn displayed cytotoxicity towards A549 tumor cell lines.

Accurate detection of N6-methyladenine (6mA) sites by biochemical experiments will help to reveal their biological functions, still, these wet experiments are laborious and expensive. Therefore, it is necessary to introduce a powerful computational model to identify the 6mA sites on a genomic scale, especially for plant genomes. In view of this, we proposed a model called iDNA6mA-Rice-DL for the effective identification of 6mA sites in rice genome, which is an intelligent computing model based on deep learning method. Traditional machine learning methods assume the preparation of the features for analysis. However, our proposed model automatically encodes and extracts key DNA features through an embedded layer and several groups of dense layers. We use an independent dataset to evaluate the generalization ability of our model. An area under the receiver operating characteristic curve (auROC) of 0.98 with an accuracy of 95.96% was obtained. The experiment results demonstrate that our model had good performance in predicting 6mA sites in the rice genome. A user-friendly local web server has been established. The Docker image of the local web server can be freely downloaded at https://hub.docker.com/r/his1server/idna6ma-rice-dl.

Gold nanoclusters have been prepared using DNA as the stabilizer. The accompanying changes in the system at different components ratios have been discussed; the obtained products have been comprehensively characterized using a set of spectroscopy and microscopy techniques. Complexity of the underlying mechanism and the many-faceted role of DNA in the synthesis have been demonstrated. The obtained nanoclusters can serve as efficient homogeneous catalysts and in vivo biosensors.

The Polymerase Chain Reaction (PCR) allows for highly sensitive and specific amplification of DNA. It is the backbone of many genetic experiments and tests. Recently, three labs independently uncovered a novel and simple way to perform a PCR reaction. Instead of repetitive heating and cooling, a temperature gradient across the reaction vessel drives thermal convection. By convection, the reaction liquid circulates between hot and cold regions of the chamber. The convection triggers DNA amplification as the DNA melts into two single strands in the hot region and replicates into twice the amount in the cold region. The amplification progresses exponentially as the convection moves on. We review the characteristics of the different approaches and show the benefits and prospects of the method.

Motivated by problem of determining the unknotted routes for the scaffolding strand in DNA origami self-assembly, we examine the existence and knottedness of A-trails in graphs embedded on the torus. We show that any A-trail in a checkerboard-colorable torus graph is unknotted and characterizes the existence of A-trails in checkerboard-colorable torus graphs in terms of pairs of quasitrees in associated embeddings. Surface meshes are frequent targets for DNA nanostructure self-assembly, and so we study both triangular and rectangular torus grids. We show that aside from one exceptional family, a triangular torus grid contains an A-trail if and only if it has an odd number of vertices, and that such an A-trail is necessarily unknotted. On the other hand, while every rectangular torus grid contains an unknotted A-trail, we also show that any torus knot can be realized as an A-trail in some rectangular grid. Lastly, we use a gluing operation to construct infinite families of triangular and rectangular grids containing unknotted A-trails on surfaces of arbitrary genus. We also give infinite families of triangular grids containing no unknotted A-trail on surfaces of arbitrary nonzero genus.

Recently, some authors have shown that a DNA molecule produces electromagnetic signals and communicates with other DNA molecules or other molecules. In fact, a DNA acts like a receiver or transmitter of radio waves. In this paper, we suggest a mathematical model for the DNA molecule and use of its communication to cure some diseases like cancer. In this model, first, by using concepts from string theory and M-theory, we calculate the energy of a DNA in terms of interactions between free electrons and bound electrons. We show that when a DNA is damaged, its energy changes and an extra current is produced. This extra current causes the electromagnetic signals of a damaged DNA molecule to be different when compared to the electromagnetic signals of a normal DNA molecule. The electromagnetic signals of a damaged DNA molecule induce an extra current in a normal DNA molecule and lead to its destruction. By sending crafted electromagnetic signals to normal DNA molecules and inducing an opposite current with respect to this extra current, we can prevent the destruction of normal DNA. Finally, we argue that the type of packing of DNA in chromosomes of men and women is different. This causes radiated waves from DNAs of men and women to have opposite signs and cancel the effect of each other in a pair. Using this property, we suggest another mechanism to cancel the effect of extra waves, which are produced by DNAs in cancer cells of a male or a female, by extra waves which are produced by DNAs in similar cells of a female or a male and prevent the progression of the disease.

The interaction of antitumor drug mitoxantrone (MTX) with double-stranded synthetic RNA homopolymers has been studied by means of spectroscopic (UV-Visible absorption, circular dichroism) techniques. The results show a base specificity in this interaction: the association constant with poly(G)$\cdot$poly(C) is higher than with poly(I)$\cdot$poly(C).

Values of changes of the system enthalpy and entropy due to complex-formation were determined through the temperature dependence of the binding constant. Calculations show that due to the intercalation interaction of MTX, the values of changes of the system entropy and enthalpy differ from those obtained at ehtidium bromide interaction with synthetic polyribonucleotides, which shows that the intercalation interaction of MTX with double-stranded RNA significantly differs from that of ethidium bromide with RNA.

The new research platform on biomedical engineering by Digital Signal Processing (DSP) is playing a vital role in the prediction of protein coding regions (Exons) from genomic sequences with great accuracy. We can determine the protein coding area in DNA sequences with the help of period-3 property. It has been seen that in order to find out the period-3 property, the DFT algorithm is mostly used but in this paper, we have tested FFT algorithm instead of DFT algorithm. DSP is basically concerned with processing numerical sequences. When digital signal processing used in DNA sequences analysis, it requires conversion of base characters sequence to the numerical version. The numerical representation of DNA sequences strongly impacts the biological properties mirrored through the numerical genre. In this work, the proposed technique based on DIT-FFT algorithm has been used to identify the exonic area with the help of integer value representation for transforming the DNA sequences. Digital filters are used to read out period 3 components from the output spectrum and to eliminate the unwanted high frequency noise from DNA sequences. To overcome background noise means to suppress the non-coding regions, i.e., Introns. Proposed algorithm is tested on four nucleotide sequences having single or multiple numbers of exons.

We explore the charge transfer in the telomere G-Quadruplex (TG4) DNA theoretically by the nonequilibrium Green's function method, and reveal the topological effect of the charge transport in TG4 DNA. The consecutive TG4 (CTG4) is semiconducting with 0.2 ~ 0.3 eV energy gap. Charges transfer favorably in the CTG4, but are trapped in the nonconsecutive TG4 (NCTG4). The global conductance is inversely proportional to the local conductance for NCTG4. The topological structure transition from NCTG4 to CTG4 induces abruptly ~ 3nA charge current, which provide a microscopic clue to understand the telomerase activated or inhibited by TG4. Our findings reveal the fundamental property of charge transfer in TG4 and its relationship with the topological structure of TG4.

In this paper, we present two new hardware architectures that implement the Smith–Waterman algorithm for DNA sequence alignment. Previous low-cost approaches based on Field Programmable Gate Array (FPGA) technology are reviewed in detail and then improved with the goal of increased performance at the same cost (i.e., area). This goal is achieved through low level optimizations aimed to adapt the systolic structure implementing the algorithm to the regular structure of FPGAs, essentially finding the optimum granularity of the systolic cells. The proposed architectures achieve processing rates close to 1 Gbps, clearly outperforming previous approaches. Comparing to the reported FPGA results of the computation of the edit-distance between two DNA sequences, throughput is doubled for the same clock frequency with a minimum area penalty. The design has been implemented on an FPGA-based prototyping board integrated into a bioinformatics system. This has allowed validating the approach in a real system (i.e., including I/O and database access), and comparing the proposed hardware solution to purely software approaches. As shown in the paper, the results are outstanding even for slow-rate buses.

This article reviews our recent theoretical development toward understanding the interplay of electronic structure and dephasing effects on charge transfer/transport through molecular donor-bridge-acceptor systems. Both the generalized scattering matrix and Green's function formalisms for partially incoherent tunneling processes are summarized. Presented is also an exact mapping between the kinetic rate constants and the electric conductances in evaluation of chemical yields of sequential charge transfer in the presence of competing branching reactions. As an important example, the mechanism of long-range charge transfer in DNA in aqueous solution is investigated with a quantum chemistry implementation of the generalized Green's function formalism. A time scale of about 5 ps is found for the partially incoherent tunneling through a thymine/adenine π-stack in DNA. Numerical results further show that while the carrier oxidative charge does hop sequentially over all guanine sites in a DNA duplex, its tunneling over thymine/adenine bridge base pairs deviates substantially from the superexchange regime. Presented are also evidences for the involvement of both intrastrand and interstrand pathways in the ground state hole charge transfer in DNA.

In the present study, the interaction of 5-Fluorouracil with herring sperm DNA is reported using spectroscopic and molecular modeling techniques. This binding study of 5-FU with hs-DNA is of paramount importance in understanding chemico–biological interactions for drug design, pharmacy and biochemistry without altering the original structure. The challenge of the study was to find the exact binding mode of the drug 5-Fluorouracil with hs-DNA. From the absorption studies, a hyperchromic effect was observed for the herring sperm DNA in the presence of 5-Fluorouracil and a binding constant of 6.153 × 10³ M^-1 for 5-Fluorouracil reveals the existence of weak interaction between the 5-Fluorouracil and herring sperm DNA. Ethidium bromide loaded herring sperm DNA showed a quenching in the fluorescence intensity after the addition of 5-Fluorouracil. The binding constants for 5-Fluorouracil stranded DNA and competitive bindings of 5-FU interacting with DNA–EB systems were examined by fluorescence spectra. The Stern–Volmer plots and fluorescence lifetime results confirm the static quenching nature of the drug-DNA complex. The binding constant K_b was 2.5 × 10⁴ L mol^-1 and the number of binding sites are 1.17. The 5-FU on DNA system was calculated using double logarithmic plot. From the Forster nonradiative energy transfer study it has been found that the distance of 5-FU from DNA was 4.24 nm. In addition to the spectroscopic results, the molecular modeling studies also revealed the major groove binding as well as the partial intercalation mode of binding between the 5-Fluorouracil and herring sperm DNA. The binding energy and major groove binding as -6.04 kcal mol^-1 and -6.31 kcal mol^-1 were calculated from the modeling studies. All the testimonies manifested that binding modes between 5-Fluorouracil and DNA were evidenced to be groove binding and in partial intercalative mode.

In the present work, the thermostabilities of mitoxantrone (MTX) complexes with DNA from sarcoma 45 and healthy rat liver were studied. DNAs from both sources were irradiated by resonant (64.5 GHz and 50.3 GHz) and nonresonant (48.3 GHz) frequencies of water. The obtained data showed that DNA solution irradiation by resonant frequencies of water induces a dehydration of nucleotides and Na${}^{\mathrm{\text{+}}}$ ions in the solution. It is shown that at relatively low concentrations of MTX, when one MTX molecule binds to almost 100 pairs of bases of DNA, the thermostabilities of complexes decrease. Moreover, this change is more pronounced ($\sim 0.8^{\circ }$C) at the complex formation with DNA released from sarcoma 45 tumor.

Terahertz signal transmission in DNA is simulated and analyzed using molecular dynamics and digital signal processing techniques to demonstrate that signals encoded in vibrational movements of hydrogen bonds can travel along the backbone of DNA and eventually be recovered and analyzed using digital signal processing techniques.

A novel nanoscale-engineering methodology is presented that has potential for the first-time development of a microscope-system capable of collecting terahertz (THz) frequency spectroscopic signatures from microscopic biological (bio) structures. This unique THz transmission microscopy approach is motivated by prior studies on bio-materials and bio-agents (e.g., DNA, RNA and bacterial spores) that have produced spectral features within the THz frequency regime (i.e., ~ 300 GHz to 1000 GHz) that appear to be representative of the internal structure and characteristics of the constituent bio-molecules. The suggested THz transmission microscopy is a fundamentally new technological approach that seeks to avoid the limitations that exist in traditional experiments (i.e., that must average over large numbers of microscopic molecules) by prescribing a viable technique whereby the THz frequency signatures may be collected from individual bio-molecules and/or microscopic biological constructs. Specifically, it is possible to envision the development of a “nanoscale imaging array” that possesses the characteristics necessary (e.g., sub-wavelength resolution) for successfully performing “THz-frequency microscopy.”

We study the interplay of the tautomeric transitions amino/keto → imino/enol of DNA base pairs and the elastic properties of the DNA, by employing the numerical simulation of the nonlinear and nonlocal Schrödinger equation that describes the concerted tunneling of protons in the hydrogen bonds of base pairs. We show that the dynamics of tunneling is characterized by solitary waves for the tunneling amplitudes. The velocity of solitons is generally small, of the order 10^-3–10^-2cm/sec. We also found a phenomenon similar to the freak wave of nonlinear theory; in the context of DNA, it means that the conformation of the base pairs and the proton states, for which a tautomeric transition is only of low probability, could move along the DNA molecule and focus on a smaller set of base pairs so that the rate of transition increases. This result may have a bearing on the phenomenon of spontaneous mutations. We suggest that the irradiation of DNA with electromagnetic waves at frequencies in the infrared region, corresponding to the proton tunneling, could cause mutations.

Localization property in the disordered few-chain DNA systems with a long-range correlation is numerically investigated. We apply the chain system with the correlated disorder in the interchain and/or intrachain hoppings to the simple model of a double strand of DNA. Numerical results for the density of states and the Lyapunov exponent of the wave function in the two- or three-chain models are given. It is found that the correlation effect enhances the localization length (the inverse least non-negative Lyapunov exponent) around the band center.

We revisit the problem of the electronic properties of a single strand of DNA, formulating the Hückel approximation for π-electrons in both the sugar-phosphate backbone chain and the π-stacking of nitrogenous bases in a single strand of DNA where the nitrogenous bases are adenine (A), guanine (G), cytosine (C) and thymine (T), respectively. We calculate the electronic band structure of π-electrons: (i) in the single nitrogenous base molecules such as A, G, C and T, (ii) in the single sugar-phosphate molecule, (iii) in the single nucleotide systems such as A, G, C, T with the single sugar-phosphate group, and (iv) in the system of a single strand of DNA with an infinite repetition of a nucleotide such as A, G, C and T, respectively. We find the following: In the case of (i), there is an energy gap between the energy levels for the HOMO and LUMO in the nitrogenous base. This guarantees the semiconducting character of the bases as a mother material. In the case of (ii), there are the HOMO localized at the oxygen site with a double bond and the LUMO localized around the phosphorus atom, which have a quite large energy gap. In the case of (iii), the energy levels for the HOMO and LUMO of the nitrogenous base remain almost the same as those of the nucleotide, while those of the sugar-phosphate group remain the same as well. The HOMO of the sugar-phosphate group exists right below the HOMO of the nitrogenous base. Therefore, comparing the energy levels for the HOMOs of the nitrogenous base group with those of the sugar-phosphate group, the nitrogenous base group behaves as a donor while the sugar-phosphate group behaves as an acceptor. In the case of (iv), there are energy bands and band gaps for the extended states in the nitrogenous base group and the sugar-phosphate group as well as the discrete levels for the localized states at the phosphate site in the spectrum. There is a transition from semiconductor to semimetal as the π-electron hopping between the nitrogenous bases of nucleotide is increased. The details of the above will be discussed in the present paper. Thus, we show the powerfulness of the Hückel theory in the study of DNA as well, although this theory is, at the first glance, oversimplified and purely phenomenological.