Dipole-induced Dipole Research Articles

Cavity-modified local and non-local electronic interactions in molecular ensembles under vibrational strong coupling.

Resonant vibrational strong coupling (VSC) between molecular vibrations and quantized field modes of low-frequency optical cavities constitutes the conceptual cornerstone of vibro-polaritonic chemistry. In this work, we theoretically investigate the role of complementary nonresonant electron-photon interactions in the cavity Born-Oppenheimer (CBO) approximation. In particular, we study cavity-induced modifications of local and non-local electronic interactions in dipole-coupled molecular ensembles under VSC. Methodologically, we combine CBO perturbation theory (CBO-PT) [E. W. Fischer and P. Saalfrank, J. Chem. Theory Comput. 19, 7215 (2023)] with non-perturbative CBO Hartree-Fock (HF) and coupled cluster (CC) theories. In a first step, we derive up to second-order CBO-PT cavity potential energy surfaces, which reveal non-trivial intra- and inter-molecular corrections induced by the cavity. We then introduce the concept of a cavity reaction potential (CRP), minimizing the electronic energy in the cavity subspace to discuss vibro-polaritonic reaction mechanisms. We present reformulations of CBO-HF and CBO-CC approaches for CRPs and derive second-order approximate CRPs from CBO-PT for unimolecular and bimolecular scenarios. In the unimolecular case, we find small local modifications of molecular potential energy surfaces for selected isomerization reactions dominantly captured by the first-order dipole fluctuation correction. Excellent agreement between CBO-PT and non-perturbative wave function results indicates minor VSC-induced state relaxation effects in the single-molecule limit. In the bimolecular scenario, CBO-PT reveals an explicit coupling of interacting dimers to cavity modes besides cavity-polarization dependent dipole-induced dipole and van der Waals interactions with enhanced long-range character. An illustrative CBO-coupled cluster theory with singles and doubles-based numerical analysis of selected molecular dimer models provides a complementary non-perturbative perspective on cavity-modified intermolecular interactions under VSC.

Polarizing Perspectives: Ion- and Dipole-Induced Dipole Interactions Dictate Bulk Nanobubble Stability.

The origin of the stability of bulk Nanobubbles (NBs) has been the object of scrutiny in recent years. The interplay between the surface charge on the NBs and the Laplace pressure resulting from the surface tension at the solvent-NB interface has often been evoked to explain the stability of the dispersed NBs. While the Laplace pressure is well understood in the community, the nature of the surface charge on the NBs has remained obscure. In this work, we aim to show that the solvent and the present ions can effectively polarize the NB surface by inducing a dipole moment, which in turn controls the NB stability. We show that the polarizability of the dispersed gas and the polarity of the dispersing solvent control the dipole-induced dipole interactions between the solvent and the NBs, and that, in turn, determines their stability in solution.

The dipole moment of supercritical water – local vs. mean-field polarisation contributions

Supercritical water has attracted much attention from both fundamental and technological perspectives, based largely on its ability to solvate other molecules. Predicting and controlling this requires a deeper understanding of water's polarisation behaviour. Using the computationally efficient Self-Consistent Electrostatic Embedding method, we were able to calculate the water dipole moment over an unprecedented range of thermodynamic conditions, covering gas, liquid and supercritical states, with large simulation systems and a high-level quantum mechanical method. We find a discontinuous change in the dipole moment along subcritical isotherms, corresponding to the sharp transition between the vapour and liquid states, with the latter exhibiting induced dipole moments between 0.5 and 0.9 D, depending on the temperature. In contrast, the dipole moment changes continuously from gas-like to liquid-like behaviour in the supercritical regime, allowing the degree of polarisation to be controlled through manipulating temperature and pressure. The dipole moment was found to be linearly related to the average number of hydrogen-bonded neighbours of water, emphasising the key role of local interactions to the polarisation process. Mean-field approaches based on a dielectric continuum representation of the solvent are unable to predict this behaviour due to the neglect of local interactions.

Effects of surface wettability and density change during solidification of paraffin phase change materials

Phase change materials (PCMs) are widely used for thermal energy storage and other applications. During the solidification of a PCM, a volume change occurs due to thermal expansion and structural change of the molecules. A concave shape may be created during the solidification shrinkage. This paper investigates the shrinkage profile formed during the solidification of paraffin wax and its relationship with the surface wettability (contact angle), considering the effect of density changes. The contact angle of a paraffin droplet on a surface indicates the extent of adhesion between the solid surface and paraffin. The experimental study examines a mixture of wax with nanoparticles, wax with surfactants, different coatings on the container surface, and different solidification temperatures. Enhanced adhesion and increased shrinkage height are observed due to the non-polar interaction between coated surfaces and paraffin, facilitated by induced dipole-induced dipole forces. The addition of 3% octadecylamine enhances adhesion between paraffin and the container, as driven by dipole–dipole forces between the hydroxyl group on epoxy resin-container surfaces and the hydrophilic amine group of octadecylamine. The shrinkage height increases with a decrease in the contact angle of paraffin on the surface. The shrinkage profile also changes with the solidification temperature. The highest shrinkage profile is achieved for the highest solidification temperature.

Demonstrating the Connection between the Nonvalence Correlation-Bound Anions of Polyaromatic Hydrocarbons and the Image Potential States of Graphene Using a One-Electron Model Hamiltonian.

The ground and excited state nonvalence correlation-bound (NVCB) anion states of the hexagonal polycylic aromatic hydrocarbons and of hexagonal graphene nanoflakes are characterized using a one-electron model Hamiltonian which incorporates atomic electrostatic moments up to the quadrupole, coupled inducible charges and dipoles, and atom-centered Gaussians to describe the short-range repulsive interactions. Extrapolation of the calculated electron binding energies of the lowest energy symmetric and antisymmetric (with respect to the molecular plane) NVCB anions of both the polycylic aromatic hydrocarbons and the carbon nanoflakes to the n → ∞ limit yields binding energies that are in good agreement with those of the most stable symmetric and antisymmetric image potential states of freestanding graphene as determined from two-photon photoemission spectroscopy (2PPE) experiments.

Engineering inducible dipoles to develop better fluorescent biosensors

Engineering inducible dipoles to develop better fluorescent biosensors

Ether-type co-solvents of excellence for aqueous base-free Pt-catalyzed oxidation of concentrated 5-(hydroxymethyl)furfural to 2,5-furandicarboxylic acid

The biomass-derived 5-(hydroxymethyl)furfural (5-HMF) is readily converted in water to 2,5-furandicarboxyl acid (FDCA) that is well known as a renewable diacid monomer. However, the limited solubility of FDCA in water posed serious challenges to process development. Herein, the base-free Pt-catalyzed oxidation of 5-HMF was explored in aqueous binary solvent systems containing organic co-solvents such as dimethyl sulfoxide, N,N-dimethylformamide, gamma-valerolactone, dioxane, diethylene glycol dimethyl ether, and 1,2-dimethoxyethane (DME). The FDCA solubility and 5-HMF oxidation performance were investigated in co-solvent/H2O systems with different co-solvent fractions. When correlated with the solvatochromic parameters of co-solvents, the FDCA yield appeared to be in harmony with their polarizability and hydrogen bonding acceptance ability. Thus, infrared spectra were collected with three systems such as co-solvent/H2O, 5-HMF in co-solvent, and 5-HMF in co-solvent/H2O. The employed co-solvent was found to have different abilities to interact with the O–H and C=O moieties of 5-HMF via H-bonding and dipole-induced dipole attraction (related with the polarizability), respectively. Consequently, a high FDCA yield was achieved using three ether-type co-solvents in which these interactions are relatively weak. In a continuous-flow pattern for the base-free oxidation of 3 wt% 5-HMF solution, a FDCA yield of >98 % was achieved with 60 wt% DME/H2O under the optimized conditions.

Application of a Fluctuating Charge Polarization Model to Large Polyaromatic Hydrocarbons and Graphene Nanoflakes.

We present a polarization model incorporating coupled fluctuating charges and point inducible dipoles that is able to accurately describe the dipole polarizabilities of small hydrocarbons and, for sufficiently large graphene nanoflakes, reproduce the classical image potential of an infinite conducting sheet. When our fluctuating charge model is applied to the hexagonal carbon nanoflake C60000 we attain excellent agreement with the image potential and induced charge distribution of a conducting sheet. With the inclusion of inducible dipole terms, the model predicts an image plane of zim = 1.3334 a0, which falls in line with prior estimates for graphene. We consider the case of two charges placed on opposite sides of C60000 and find that the fluctuating charge model reproduces classical electrostatics once again. By testing opposing and similar signs of the external charges, we conclude that an atomically thin molecule or extended system does not fully screen their interaction.

Direct measurements of the colloidal Debye force

Colloids often behave in a manner similar to their counterparts in molecular space and are used as model systems to understand molecular behavior. Here, we study like-charged colloidal attractions between a permanent dipole on an interfacial particle and its induced dipole on a water-immersed particle caused by diffuse layer polarization. We find that the scaling behavior of the measured dipole-induced dipole (D‒I) interaction via optical laser tweezers is in good agreement with that predicted from the molecular Debye interaction. The dipole character propagates to form aggregate chains. Using coarse-grained molecular dynamic simulations, we identify the separate roles of the D‒I attraction and the van der Waals attraction on aggregate formation. The D‒I attraction should be universal in a broad range of soft matter, such as colloids, polymers, clays, and biological materials, motivating researchers to further conduct in-depth research on these materials.

Voltage sensitive ion channels, minimal size of ordered phases and the evolution of metazoa.

The complex electrical, mechanical and optical behavior of a voltage sensitive ion channel (VSIC) requires that the macromolecule possess at least one ordered phase. For an object to support order, it must be of a minimum size to overcome thermal fluctuations. The limiting size of a stable phase, the correlation length, depends on temperature. Converging lines of experimental evidence indicate that the VSIC is a ferroelectric liquid crystal of the blue phase type. Reaching beyond the analogy of a gated pore, the Channel Activation by Electrostatic Repulsion (CAbER) hypothesis (Leuchtag 2022 Biophys J 121(3):92a) postulates that voltage sensitivity arises from polarization due to the induction of dipoles in the branched sidechains of the numerous isoleucine, leucine and valine residues, producing a polar order in the excitable (closed) phase and making it an insulator by compressing and crowding the ion-conducting segments. On threshold depolarization the dipoles collapse into thermal chaos, reducing the macromolecule's dielectric permittivity and thereby increasing the long-range Coulomb repulsions between the conserved positive charges of the four S4 segments, pushing them apart. The consequent relaxation of the S5 and S6 segments allows their core hydrogen bonds to widen and allow permeant ions to enter and percolate stochastically through the membrane. The critical role of VSIC size in the CAbER model has implications for the beginning of multicellularity during the emergence of the Metazoa in the genomic revolution. At about 300 K, the size effect underlies VSIC activation as an order–disorder transition. This property of the size effect implies that the evolution of Metazoa became possible only after the organism's DNA had grown extensive enough to code for ion channels with dimensions larger than the correlation length to sustain an ordered polar, bioferroelectric, phase.

Interaction of Phospholipid, Cholesterol, Beta-Carotene, and Vitamin C Molecules in Liposome-Based Drug Delivery Systems: An In Silico Study.

This paper investigates the interaction within a liposome-based drug delivery system in silico. Results confirmed that phospholipids, cholesterol, beta-carotene, and vitamin C in the liposome structures interact noncovalently. The formation of noncovalent interactions indicates that the liposomal structures from phospholipid molecules will not result in chemical changes to the drug or any molecules encapsulated within. Noncovalent interactions formed include (i) moderate-strength hydrogen bonds with interaction energies ranging from -73.6434 kJ·mol-1 to -45.6734 kJ·mol-1 and bond lengths ranging from 1.731 Å to 1.827 Å and (ii) van der Waals interactions (induced dipole-induced dipole and induced dipole-dipole interactions) with interaction energies ranging from -4.4735 kJ·mol-1 to -1.5840 kJ·mol-1 and bond lengths ranging from 3.192 Å to 3.742 Å. The studies for several phospholipids with short hydrocarbon chains show that changes in chain length have almost no effect on interaction energy, bond length, and partial atomic charge.

Role of Nanoparticles in Acoustical and Dielectric Measurements using Binary Non-Polar Fluid

In this work, the experimental values of dielectric constant and acoustical parameters for binary mixture (benzene + diethylamine) and hybrid CuO nanofluid (CuO + diethylamine + benzene) were studied for various molar fraction from 0.01 to 0.06 M with different temperatures ranging from 298 to 318 K. Molecular interaction depends on the concentration, inclusion of CuO nanoparticles and temperature. FTIR analyses also revealed that despite the rise in temperature, no bond breakdown between the molecules is found. The results demonstrate that the weak interaction due to van der Waals forces exist between the unlike molecules due to dipole-induced dipole interactions.

An Enhanced-Sensitivity Tangential Electric Field Probe With Tunable Resonant Frequency

A novel enhanced-sensitivity tangential <italic xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">E</i> -field probe with tunable resonant frequency is proposed in this paper. This <italic xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">E</i> -field probe consists of a front-end electric dipole induction part, tunable coupling resonators, a balun transmission section, and a coplanar waveguide transmission part. By introducing an improved electric dipole-induced element and resonant transmission, the detection sensitivity of the <italic xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">E</i> -field probe can be significantly improved. Varactor diodes are loaded into the coupling resonators to achieve an adjustable resonant center frequency, thereby minimizing the contradiction between the high sensitivity and test bandwidth of the resonant <italic xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">E</i> -field probe. A prototype of this tunable resonant frequency probe was fabricated and measured. When the reverse bias voltage applied to the varactors was tuned from 0 V to 20 V, the probe could obtain enhanced-sensitivity tangential <italic xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">E</i> -field detection within the frequency band of 1.61-2.30 GHz. Moreover, this probe was also adopted to measure the <italic xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">E</i> -field components in some areas of the microstrip line and antenna based on FR4. This probe can improve detection efficiency and reduce test costs on the premise of enhanced sensitivity detection. It has broad application prospects for near-field measurement in the future.

Adsorption of naphthalene and its derivatives onto high-density polyethylene microplastic: Computational, isotherm, thermodynamic, and kinetic study

Microplastics (MP) have received great attention due to the mass-produced residues discharged into the environment. MP are ideal for adhering to organic pollutants that can be easily dispersed, thus posing risks to human health. Furthermore, little has been reported on how different functional groups in polycyclic aromatic hydrocarbons (PAH) derivatives influence the adsorption behavior on MP. To better understand this process, groups methyl (–CH3) and hydroxyl (–OH) were selected and commercial and waste high-density polyethylene (HDPE, ≤ 1 mm) were used as adsorbents, and Naphthalene (Nap), 1-Methyl-Naphthalene (Me-Nap) and α-Naphthol as adsorbates. The results showed different behaviors for nonpolar and polar adsorbates. Dispersion forces were the main type of interaction between HDPE and Nap/Me-Nap, while dipole-induced dipole forces and H-bonding were the chief interactions involving MP and polar compounds. Regardless the HDPE source, Nap and Me-Nap have a Type III isotherm, and α-Naphthol presents a Type II isotherm. Nap and Me-Nap fitted to Freundlich isotherm of an unfavorable process (n = 2.12 and 1.11; 1.87 and 1.31, respectively), with positive values of ΔH° (50 and 77.17; 66 and 64.63 kJ mol−1) and ΔS° (0.070 and 0.0145; 0.122 and 0.103 kJ mol−1) for commercial and waste MP, respectively. Besides, the adsorption isotherm of α-Naphthol on commercial and waste HDPE fitted to the Langmuir model (Qmax = 42.5 and 27.2 μmol g−1, respectively), presenting negative values of ΔH° (−43.71 and −44.10 kJ mol−1) and ΔS° (−0.037 and −0.025 kJ mol−1). The adsorption kinetic study presents a nonlinear pseudo-second-order model for all cases. The K2 values follow the order Me-Nap > Nap >α-Naphthol in both MP. Therefore, this experimental study provides new insights into the affinity of PAH derivatives for a specific class of MP, helping to understand the environmental fate of residual MP and organic pollutants.

Conical Intersections in Solution with Polarizable Embedding: Integral-Exact Direct Reaction Field.

A common strategy to exploring the properties and reactivity of complex systems is to use quantum mechanics/molecular mechanics (QM/MM) embedding, wherein a QM region is defined and treated with electronic structure theory, and the remainder of the system is treated with a force field. Important to the description of electronic excited states, especially those of charge-transfer character, is the treatment of the coupling between the QM and MM subsystems. The state of the art is to use a polarizable force field for the MM region and mutually couple the QM wavefunction and MM induced dipoles, in addition to the usual electrostatic embedding, yielding a polarizable embedding (QM/MM-Pol) approach. However, we showed previously that current popular QM/MM-Pol approaches exhibit issues of root flipping and/or incorrect descriptions of electronic crossings in multistate calculations [J. Chem. Theory Comput. 14, 2137 (2018)]. Here, we demonstrate a solution to these problems with an integral-exact reformulation of the direct reaction field approach of Thole and Van Duijnen (QM/MM-IEDRF). The resulting embedding potential includes one- and two-electron operators and many-body dipole-induced dipole interactions and thus includes a natural description of the screening of electron-electron interactions by the MM induced dipoles. Pauli repulsion from the environment is mimicked by effective core potentials on the MM atoms. Inherent to the DRF approach is the assumption that MM dipoles respond instantaneously to the positions of the QM electrons; therefore, dispersion interactions are captured approximately. All electronic states are eigenfunctions of the same Hamiltonian, while the polarization induced in the environment and the associated energetic stabilization are unique to each state. This allows for a consistent definition of transition properties and state crossings. We demonstrate QM/MM-IEDRF by exploring the influence of a (polarizable) inert xenon matrix environment on the conical intersection underlying the photoisomerization of ethylene.

An innovative diagnosis in gastrointestinal neuroendocrine neoplasms using Wax-Physisorption-Kinetics-based FTIR Imaging

Neuroendocrine neoplasm (NEN) is a common gastrointestinal (GI) tract tumor divided into the neuroendocrine tumor (NET) and neuroendocrine carcinoma (NEC) according to mitosis and Ki-67 index. However, the objective discordance between interobserver may cause unsuitable diagnosis and misleading treatment. Nowadays, aberrant glycosylation of glycoconjugates inducing further populations of elongated complex oligosaccharide covalent attached to glycoconjugates anchored in the cell membrane by neo-synthesis of cancer-associated alteration of carbohydrate determinants were observed during cancer development. This study aimed to demonstrate the wax physisorption kinetics coupled with Fourier transform infrared (WPK-FTIR) imaging between NET and NEC in the rectum, colon, and stomach by utilizing two wax reagents (beeswax and paraplast) as glycan adsorbents for physical binding glycans of glycoconjugates based on dipole-induced dipole interaction. Results showed greater physisorption with beeswax than that of paraplast, suggesting highly populated elongated glycans of glycoconjugates adhering onto the tumor surfaces of NETs than that of adjacent benign mucosa in the rectum and colon. Besides, the WPK results of gastric NEN tissue sections showed a higher infrared absorbance ratio of beeswax-remnant to paraplast-remnant remains onto the tissue sections referring to a higher population of elongated glycans in gastric NET as compared with that of gastric NEC. Based on our findings, different anatomical locations could share similar phenomena with minor variance. In conclusion, WPK-FTIR imaging may have the potential to be employed as an alternative diagnostic method in GI NENs in the future.

Multielectron effect in the strong-field ionization of aligned nonpolar molecules

We revisit strong-field ionization of aligned ${\mathrm{O}}_{2}, {\mathrm{CO}}_{2}$, and ${\mathrm{CS}}_{2}$ molecules in light of recent advances in the field of strong-field physics, in particular the inclusion of multielectron polarization in the numerical solution of the time-dependent Schr\"odinger equation (TDSE) within the singe-active-electron approximation. Multielectron polarization is modeled by the introduction of a long-range induced dipole term based on the polarizability of the cation, and a field at short distances that counteracts the applied external field and leads to a vanishing time-dependent interaction within a certain cutoff radius. For the probed molecules, the main effect of including multielectron polarization is the reduction of the total ionization yields (TIYs), and for molecules with large polarizability of their cation (${\mathrm{CO}}_{2}$ and ${\mathrm{CS}}_{2}$), the alignment angle of maximum TIY will shift. The photoelectron momentum distributions and above-threshold ionization spectra show little imprint of the multielectron polarization associated with the long-range part of the laser-induced dipole potential. For ${\mathrm{CO}}_{2}$ and ${\mathrm{CS}}_{2}$, the inclusion of multielectron polarization and the associated induced dipole potential in the TDSE model gives alignment-resolved distributions of total ionization yields which are in better agreement with the available experimental results.

Demarcating Noncovalent and Covalent Bond Territories: Imine-CO2 Complexes and Cooperative CO2 Capture.

Chemical bond territory is rich with covalently bonded molecules wherein a strong bond is formed by equal or unequal sharing of a quantum of electrons. The noncovalent version of the bonding scenarios expands the chemical bonding territory to a weak domain wherein the interplay of electrostatic and π-effects, dipole-dipole, dipole-induced dipole, and induced dipole-induced dipole interactions, and hydrophobic effects occur. Here we study both the covalent and noncovalent interactive behavior of cyclic and acyclic imine-based functional molecules (XN) with CO2. All parent XN systems preferred the formation of noncovalent (nc) complex XN···CO2, while more saturated such systems (XN') produced both nc and covalent (c) complexes XN'+-(CO2)-. In all such cases, crossover from an nc to c complex is clearly demarcated with the identification of a transition state (ts). The complexes XN'···CO2 and XN'+-(CO2)- are bond stretch isomers, and they define the weak and strong bonding territories, respectively, while the ts appears as the demarcation point of the two territories. Cluster formation of XN with CO2 reinforces the interaction between them, and all become covalent clusters of general formula (XN+-(CO2)-)n. The positive cooperativity associated with the NH···OC hydrogen bond formation between any two XN'+-(CO2)- units strengthened the N-C coordinate covalent bond and led to massive stabilization of the cluster. For instance, the stabilizing interaction between the XN unit with CO2 is increased from 2-7 kcal/mol range in a monomer complex to 14-31 kcal/mol range for the octamer cluster (XN'+-(CO2)-)8. The cooperativity effect compensates for the large reduction in the entropy of cluster formation. Several imine systems showed the exergonic formation of the cluster and are predicted as potential candidates for CO2 capture and conversion.

Director orientational instability in a planar flexoelectric nematic cell with easy axis gliding

The orientational instability of a director in a planar flexoelectric nematic liquid crystal cell in a constant electric field oriented perpendicular to the cell substrates is investigated. The easy axis on the surface of one of the polymer substrates can change its orientation, which is due to the impact of the initial surface orientation, liquid crystal, and electric field. The influence of the latter leads to the reorientation of the elastic parts of the polymer molecules of the substrate, which is a consequence of the interaction of intrinsic or induced dipole moments with the electric field. The corresponding contribution of such an interaction to the surface free energy of the nematic is considered to be linear or quadratic in terms of the electric field strength E. It is established that the orientational instability of the director has a threshold in the case of quadratic effect of the electric field and is thresholdless if the effect is linear. The temporal behavior of the director after the application of voltage with the subsequent transition of the system to a stationary state and its return to the initial homogeneous state after switching off the voltage is studied. The characteristic turn-on/off times of the system and the time of reaching the stationary state are calculated and their dependence on the system parameters is investigated. The transmittance of the nematic liquid crystal cell is calculated for a normally incident light.

Molecular Dynamics of Oligonucleotide DNA Complexes with Phosphatidylserine

A formation of DNA-lipid complexes was studied by molec.docking and dynamics methods using the interaction of DNA with phosphatidylserine (PS). We have previously shown that some fatty acids and phosphatidylglycerol can specifically bind to oligonucleotide DNA (dA)20•(dT)20. It is shown that (dA)20•(dT)20 and phosphatidylserine formed a stable complex with a 6.3 kcal/mol binding energy and the PS molecule located in the minor groove of DNA. This complex contains 342 atom groups (interatomic distance ≤3.4 Å). The types of bonds in the PS-DNA(oligonucleotide) complex are suggested as hydrogen bonds, and hydrophobic and dipole-induced dipole interactions. In our previous study, a similar arrangement with close binding energy of 5.8 kcal/mol was shown for phosphatidylglycerol complex with the same oligonucleotide (complex contained 354 groups of atoms). The present study is of interest due to the importance of such complexes for applied biochemistry and biotechnology, genetics and molecular biology, cytology and pharmacology, nanotechnology, and self-assembly smart materials.