[Problems of ethyl glucuronide use in ethanol consumption diagnosis]. / Problemy ispol'zovaniya etilglyukuronida v diagnostike upotrebleniya etanola.

Quantitative determination of ethyl glucuronide (EtG) in different biological objects in recent years has been positioned as one of the most reliable biomarkers of unconditional alcohol consumption. The aim of the study is to summarize the analytical methods of alcohol consumption testing with the use of EtG currently available in domestic and foreign literature and to present a schematic overview of possible errors in reproducibility and interpretation of research on EtG results, which may limit their use in forensic medical practice. The main objective is to increase the reliability and validity of EtG as a marker of ethanol consumption.

The effect of synthesis conditions and process parameters on aerogel properties.

Aerogels are remarkable nanoporous materials with unique properties such as low density, high porosity, high specific surface area, and interconnected pore networks. In addition, their ability to be synthesized from various precursors such as inorganics, organics, or hybrid, and the tunability of their properties make them very attractive for many applications such as adsorption, thermal insulation, catalysts, tissue engineering, and drug delivery. The physical and chemical properties and pore structure of aerogels are crucial in determining their application areas. Moreover, it is possible to tailor the aerogel properties to meet the specific requirements of each application. This review presents a comprehensive review of synthesis conditions and process parameters in tailoring aerogel properties. The effective parameters from the dissolution of the precursor step to the supercritical drying step, including the carbonization process for carbon aerogels, are investigated from the studies reported in the literature.

[Senile atopic dermatitis - current vision and unresolved issues.]

Atopic dermatitis (AD) is one of the most common dermatoses with a complex multifactorial pathogenesis including genetic predisposition, epidermal dysfunction, immune dysregulation, and disruption of the skin microbial landscape. The clinical picture of AD is characterized by age-related dynamics with changes in the morphology and localization of the skin rash; there are infantile, childhood, and adult stages of dermatosis. In recent years, the term «senile AD¼ has also been discussed for patients aged 60 and older. This form of the disease is supposed to have a number of features of pathogenesis and clinical manifestations due to age-related skin involution and aging of the body as a whole, which requires correction of traditional approaches to diagnosis and therapy of the disease. The presented review systematizes the data on epidemiology, pathogenesis, clinical manifestations and treatment of AD in elderly and senile patients. The analysis of the literature revealed that the epidemiological data on the incidence of AD in elderly and senile patients are solitary and contradictory. The peculiarities of the pathogenesis of this form of dermatosis are synergistic changes in the skin barrier and immune function, which leads to a more severe course of dermatosis. The contribution to the pathogenesis and character of the course of AD of somatic diseases characteristic of the aged over 60 and the therapy patients receive for these comorbidities, as well as the peculiarities of the lifestyle of the elderly and irrational skin care are discussed. There are few data on the specifics of treatment of elderly and senile patients with AD; in severe forms of dermatosis, low-dose dupilumab and methotrexate are suggested as the systemic therapy of choice.

[The effect of low-frequency electrostatic therapy on immunoinflammatory reactions in patients with acute myocardial infarction after endovascular myocardial revascularization at the inpatient stage of medical rehabilitation]. / Primenenie nizkochastotnoi elektrostaticheskoi terapii v korrektsii immunovospalitel'nykh reaktsii u bol'nykh s ostrym infarktom miokarda posle endovaskulyarnoi revaskulyarizatsii miokarda na statsionarnom etape meditsinskoi reabilitatsii.

PURPOSE OF THE STUDY: To study the effect of complex rehabilitation with the inclusion of low-frequency electrostatic therapy on the dynamics of immune status in patients with myocardial infarction (MI) after endovascular myocardial revascularization. MATERIAL AND METHODS: The state of the immune status was studied in 68 patients with MI after percutaneous coronary intervention (PCI) - coronary angioplasty with stenting, admitted to the inpatient stage of medical rehabilitation. RESULTS: The study proved the involvement of the immune system in a complex set of reactions occurring in patients with myocardial infarction after PCI. Significant correlations between biochemical and immunological markers of inflammation and risk factors for cardiovascular diseases have been established. Carrying out complex rehabilitation measures using low-frequency electrostatic therapy at the stationary stage of medical rehabilitation helps to reduce the activity of the inflammatory process and eliminate the immunological imbalance in MI patients after endovascular myocardial revascularization. CONCLUSION: The inclusion of low-frequency electrostatic therapy in the medical rehabilitation complex has a significant immunocorrective effect on the parameters of cellular and humoral immunity, the ratio of pro- and anti-inflammatory cytokines, which justifies the prospects for its use in the rehabilitation of patients with myocardial infarction.

[Therapeutic areas of the Republic of Tyva]. / Lechebno-ozdorovitel'nye mestnosti Respubliki Tyva.

The need to expand the resort and recreational potential in the Siberian Federal District is due to the growing need for sanatorium treatment and rehabilitation of the population. Balneological studies conducted in different regions of Siberia make it possible to position these territories as promising for resort and recreational activities. OBJECTIVE: Comprehensive integral assessment of the resort and recreational potential of the treatment areas of the Republic of Tyva. MATERIAL AND METHODS: Taking into account the requirements of the guidelines "Bioclimatic passport of the medical and recreational areas" No. 96/226, approved by the Ministry of Health of Russia on February 7, 1997, an integral medical and climatic assessment of the territories of the medical and recreational areas of the Republic of Tyva was carried out. The assessment of the quality of water resources was carried out in accordance with the criteria of the methodological recommendations "Control of the quality and safety of mineral waters by chemical and microbiological indicators" No. 96/225, approved by the Ministry of Health of Russia on 07.04.1997. The typification of water resources is given in accordance with GOST R 54316-2011 "Natural mineral drinking waters". RESULTS: The territory of the Republic of Tyva has the richest reserves of unique therapeutic hydro-mineral resources, and the existing features of landscape and climatic conditions determine the prospects for their widespread use. The surveyed areas are located on mid-mountain and low-mountain landscapes with favorable bioclimatic conditions for the organization of climate treatment and recreation, especially in the warm season. The prospects for the development of climate-balneological and climate-mud resorts in Tuva are shown, especially in terms of medical and health tourism. CONCLUSION: A detailed database has been developed on the components of the resort and recreational potential (bioclimate, mineral waters, therapeutic mud) of the treatment areas of Tuva. The data obtained formed the basis of proposals for updating the register of resorts and health-improving areas of the Siberian Federal District, which is formed on the basis of the results of many years of research.

[Comprehensive medical rehabilitation using therapeutic physical factors including hydrokinesiotherapy in a pool with mineral water and its effect on circadian rhythms of arterial pressure and autonomic regulation in patients with arterial hypertension and with chronic psychoemotional stress]. / Kompleksnaya reabilitatsiya lechebnymi fizicheskimi faktorami s vklyucheniem gidrokinezioterapii v basseine s mineral'noi vodoi i ee vliyanie na tsirkadnye ritmy arterial'nogo davleniya i vegetativnuyu regulyatsiyu u bol'nykh arterial'noi gipertoniei i s khronicheskim psikhoemotsional'nym napryazheniem.

OBJECTIVE: To study the effect of the course-based comprehensive rehabilitation using the therapeutic physical factors of the Belokurikha resort, including hydrokinesiotherapy in a pool with mineral water on the circadian rhythms of arterial pressure and its autonomous regulation in patients with arterial hypertension (AH) associated with chronic psychoemotional stress (CPES). MATERIAL AND METHODS: The study involved 83 patients with stage I-II grade 1-2 of AH, whose professional activities were associated with CPES. Each participant had 24-hours Holter blood pressure monitored, and cardiointervalography (CIG) was performed before and after the medical rehabilitation course. The rehabilitation complex of the main group (II) included medication therapy for AH, diet, morning hygienic gymnastics, manual massage, total magnet therapy, and hydrokinesiotherapy in a pool with mineral water. Patients in the comparison group (I) were exposed to similar therapeutic physical factors with identical parameters of the procedures, except hydrokinesiotherapy, which was replaced by full baths with mineral water. RESULTS: Medical rehabilitation using the therapeutic physical factors of the Belokurikha resort with hydrokinesiotherapy in a pool promotes a decrease in the activity of a sympathetic nervous system and increase of vagal effects contribute to the regulation of vital functions of the AH patients, associated with CPES, thus minimizing the frequency of abnormal daily profiles night-peaker and over-dipper to 12.5% and 1.78% of cases, respectively, and increasing the percentage of subjects with its normal type (dipper) to 57.1% (p=0.039). CONCLUSION: The study results show the benefits of hydrokinesiotherapy in a pool with mineral water as a part of the course-based comprehensive rehabilitation in patients with hypertension and chronic psychoemotional stress in terms of normalizing circadian rhythms of arterial pressure and optimizing the activity of higher autonomous centers, which largely determine the cardiovascular system performance in this setting.

Nanodomain structure of single crystalline nickel oxide.

In this work we present a comprehensive study of the domain structure of a nickel oxide single crystal grown by floating zone melting and suggest a correlation between point defects and the observed domain structure. The properties and structure of domains dictate the dynamics of resistive switching, water splitting and gas sensing, to name but a few. Investigating the correlation between point defects and domain structure can provide a deeper understanding of their formation and structure, which potentially allows one to tailor domain structure and the dynamics of the aforementioned applications. A range of inhomogeneities are observed by diffraction and microscopy techniques. X-ray and low-energy electron diffraction reveal domains on the submicron- and nanometer-scales, respectively. In turn, these domains are visualised by atomic force and scanning tunneling microscopy (STM), respectively. A comprehensive transmission electron microscopy (TEM) study reveals inhomogeneities ranging from domains of varying size, misorientation of domains, variation of the lattice constant and bending of lattice planes. X-ray photoelectron spectroscopy and electron energy-loss spectroscopy indicate the crystal is Ni deficient. Density functional theory calculations-considering the spatial and electronic disturbance induced by the favourable nickel vacancy-reveal a nanoscale distortion comparable to STM and TEM observations. The different inhomogeneities are understood in terms of the structural relaxation induced by ordering of nickel vacancies, which is predicted to be favourable.

A Novel Express Method to Determine Activity of Antitumor Enzyme L-Lysine-α-Oxidase of Trichoderma harzianum Rifai F-180.

A novel express method is developed to determine activity of antitumor enzyme L-lysine-α-oxidase obtained by culturing Trichoderma harzianum Rifai F-180 fungus. The carcinogenic reagent ortho-dianisidine-hydrochloride was replaced in the reaction medium with environmentally friendly reagents of the chromogenic mixture that included tetramethylbenzidine. This method improved precision and sensitivity of ELISA by 10 and 40 times, respectively. In addition, it could detect activity of L-lysine-α-oxidase not only in the producer strains with a pronounced activity of this enzyme, but also in the strains where this activity has not been previously determined.

New kind of interference in the case of X-ray Laue diffraction in a single crystal with uneven exit surface under the conditions of the Borrmann effect. Analytical solution.

The analytical solution of the problem of X-ray spherical-wave Laue diffraction in a single crystal with a linear change of thickness on the exit surface is derived. General equations are applied to a specific case of plane-wave Laue diffraction in a thick crystal under the conditions of the Borrmann effect. It is shown that if a thickness increase takes place at the side of the reflected beam, the related reflected wave amplitude is calculated as a sum of three terms, two of which are complex. If all three terms have a comparable modulus, it can lead to an increase in the reflected beam intensity by up to nine times due to interference compared with the value for a plane parallel shape of the crystal. The equation for the related transmitted wave amplitude contains only two terms. Therefore, the possibility to increase intensity is smaller compared with the reflected beam. The analytical solution is obtained after a solution of the integral equations by means of the Laplace transformation. A general integral form of the Takagi equations derived earlier is used. The results of relative intensity calculations by means of analytical equations coincide with the results of direct computer simulations.

[The gastroprotective action of acidic mineral water from the Azhyg-Sug source on the stress-induced injuries to the stomach of white rats]. / Gastroprotektivnoe deistvie kisloi mineral'noi vody istochnika Azhyg-Sug pri stress-indutsirovannom povrezhdenii zheludka u belykh krys.

BACKGROUND: The relevance of this study is determined by the need for the scientifically sound substantiation of the possibility for the use of acidic mineral waters in the treatment of digestive diseases taking into consideration their widespread application in ethnomedicine, in particular in the Republic of Tuva. AIM: The objective of the present study was to elucidate the gastroprotective action of acidic mineral water from the Azhyg-Sug source (Republic of Tyva) on the experimental animals as exemplified by the model of ulcerogenesis under the conditions of immobilization stress. MATERIAL AND METHODS: The experimental studies were carried out with the use of 32 white rats of the Wistar line. Ulcerogenesis was initiated by means of immobilization stress. We evaluated the pathomorphological characteristics of the gastric mucosa and the number of destructions based on the Pauls index. The state of the lipid peroxidation system and antioxidative protection were determined from the content of malon dialdehyde and reduced glutathione, extracellular catalase and superoxide dismutase activities in erythrocytes. RESULTS: The study has demonstrated that the mineral water from the Azhyg-Sug source slows down the development of the inflammatory and destructive necrotic processes in the mucosa of the stomach of albino rats. The depth of erosion in the animals receiving mineral water was 2.3 and 3.4 times lower than in the control animals (p≤0.05). The antioxidant effect of mineral water was confirmed by the 14-20% decrease of the MDA concentration as well as by the increase of the catalase and superoxide dismutase (SOD) activities by 21-25% and 20-30% respectively in comparison with the control animals. CONCLUSION: The Azhyg-Sug mineral water has the strong gastroprotective influence on the experimental animals having the induced neurogenic ulcer. One of the mechanisms underlying the gastroprotective action of the investigated mineral water arises from its ability to inhibit the processes of lipid peroxidation with the simultaneous enhancement of the activity of the antioxidant system of the organism.

High doses of synthetic antioxidants induce premature senescence in cultivated mesenchymal stem cells.

Stress-induced premature senescence program is known to be activated in cells by various genotoxic stressors, and oxidative stress is considered to be the main of those. To this end, many studies discover antioxidants as protective anti-aging agents. In the current study, we examined the effects of different antioxidants (Tempol, resveratrol, NAC, DPI) on the mesenchymal stem cells maintained in normal physiological conditions. We used high, but non-cytotoxic antioxidant doses which are widely used in laboratory practice to protect cells from oxidative damage. We show that these substances induce reversible block of cell proliferation and do not cause any genotoxic effects when applied to the quiescent cells. However, the same doses of the same substances, when applied to the proliferating cells, can induce irreversible cell cycle arrest, DNA strand breaks accumulation and DNA damage response activation. As a consequence, antioxidant-induced DNA damage results in the stress-induced premature senescence program activation. We conclude that high doses of antioxidants, when applied to the proliferating cells that maintain physiological levels of reactive oxygen species, can cause DNA damage and induce premature senescence which suggests to re-estimate believed unconditional anti-aging antioxidant properties.

Computer simulations of X-ray spherical wave dynamical diffraction in one and two crystals in the Laue case.

This article reports computer simulations of X-ray spherical wave dynamical diffraction in one and two single crystals in the Laue case. An X-ray compound refractive lens (CRL) as a secondary radiation source of spherical waves was considered for the first time and in contrast to previous simulations with the assumption of the use of a slit. The main properties of the CRL as a secondary source are discussed and two focusing phenomena are analysed. The first one is the diffraction focusing effect for one single crystal in the reflected beam and in the case of a large source-to-detector distance. The second one is the same but for two single crystals and for the twice-reflected beam in the case of a short distance between the source and detector. The first effect is well pronounced in the case of strong absorption. However, it may also be used as an element of an energy spectrometer in the medium and even weak absorption case. The second effect will appear in the case of weak absorption. It is shown that it is not effective to use it in an energy spectrometer. In the case of weak absorption the transverse size of the diffraction focused beam will oscillate together with the reflected beam integral intensity. The oscillation period is close to the extinction length.

[The evaluation of the effectiveness of cardiac rehabilitation of the patients after percutaneous coronary interventions]. / Otsenka éffektivnosti kardioreabilitatsii patsientov posle chreskozhnykh koronarnykh vmeshatel'stv.

BACKGROUND: Notwithstanding the current abundance of the methodological approaches to the evaluation of the outcomes of medical rehabilitation, the criteria for the effectiveness of the combined influence of the curative physical factors are still inadequate and remain at variance with the principles of evidence-based medicine. AIM: The objective of the present study was to develop a method for the evaluation of the effectiveness of the rehabilitation activities in the patients presenting with the acute coronary syndrome following endovascular cardiac interventions. MATERIAL AND METHODS: This work is based on the results of a prospective single-center cohort-based clinical study involving the subjects who had undergone myocardial infarction following endovascular cardiac surgical interventions. The duration of the patient's participation in the study was 21 days. RESULTS: We have developed the integrative approach to the creation of the unified multi-criteria system for the evaluation of the effectiveness of the treatment of the patients presenting with cardiovascular diseases after percutaneous coronary interventions (PCI). In addition, the step-by-step description of this technology is presented. The algorithm for the calculation of the integrated health index and the evaluation of the overall effect of the rehabilitation activities was proposed based on the assessment of the clinical, laboratory, and functional indicators of the health status together with the psychological characteristics of individual patients. It is proposed to consider an integrated health index as a parameter for estimating the rehabilitation potential of the patients suffering from cardiovascular diseases after percutaneous surgical interventions. CONCLUSION: The proposed system for the evaluating of the effectiveness of comprehensive medical rehabilitation differs from analogous intellectual products in that it excludes the subjective interpretation of the severity of clinical symptoms associated with the concrete pathological process and makes impossible the arbitrary determination of the weight of the peculiar features of the patient's condition. Moreover, it allows to reduce the parameters of different types chosen as the criteria for the evaluation of the effectiveness of rehabilitation to the standardized values, to obtain an unambiguous numerical expression of the results of the rehabilitative treatment, and to compare the outcomes of the rehabilitation activities based at different treatment and prevention settings.

Method for Selection of New Primers for Identification of the Especially Dangerous Bacterium Acidovorax citrulli.

We propose a method for selection of new primers for identification of especially dangerous bacterium Acidovorax citrulli. A specific pair of new primers AC-1 F/R that can be used for detection and identification of A. citrulli was successfully tested. This opens up new possibilities for investigation of the role of this bacterium in the ecosystems.

[The medical-recreational and balneotherapeutic regions of the Krasnoyarsk Territory].

BACKGROUND: the creation of the efficient system of the spa and health resort-based health care for the population of the entire territory of the Russian Federation requires the systematic evaluation and protection of the natural resources of country as a basis for the further development of the health resort and recreation facilities in different regions. AIM: The objective of the present study was to estimate the possibilities of expansion of the health resort and recreational activities based on the rational exploitation of the natural resources of the medical-recreational and balneotherapeutic areas of the Krasnoyarsk Territory. METHODS: The inspection of the medical-recreational and balneotherapeutic regions of the southern part of the Krasnoyarsk Territory with the evaluation of the medicinal and raw materials resources of the spa and health resort facilities located in this area. The comprehensive assessment of the landscape and climatic conditions of the territory was performed in compliance with the methodological recommendations No 96/226 «The bioclimatic passport of the medical-recreational and balneotherapeutic region¼ approved by the Ministry of Health of the Russian Federation as of 7 February 1997. The quality of water bodies/sources was carried out in conformity with the criteria envisaged by the methodological recommendations No 96/225 «Quality and safety control of mineral waters based on their chemical and microbiological characteristics¼ approved by the Ministry of Health of the Russian Federation as of 7 April 1997. Water typing was performed in accordance with GOST R 54316-2011 «Natural drinking mineral waters¼. RESULTS: The medical-recreational and balneotherapeutic regions in southern part of the Krasnoyarsk Territory are notable for the great variety of mountainous, forest and steppe landscape forms with their favorable bioclimatic conditions and unique resources of therapeutic muds and mineral carbonic waters. The area is characterized by the great potential for the further development of the climatic spa and health resort facilities, and the improvement of the health care service for both children's and adult populations based on the rational use of the local landscape and climatic factors available at the territories occupied by the spa and health resort facilities of the balneotherapeutic profile. The prospects for the further expansion of medical and recreational tourism are discussed. CONCLUSIONS: This article was designed to systematize the available data characterizing the balneotherapeutic and recreational conditions of the medical-recreational regions of the southern part of the Krasnoyarsk Territory with special reference to the value of their natural resources, such as bioclimate, mineral waters, therapeutic muds, etc., for their inclusion in the registry of the areas possessed of the great health-improving potential based on the rational nature use and environmental management programs.

L-Lysine-α-Oxidase: Acidovorax citrulli Bacterium Inhibitor.

Studies of the effects of Trichoderma harzianum Rifai F-180 culture fluid concentrate containing L-lysine-α-oxidase antitumor enzyme produced by the fungus and the homogenous enzyme, on ultrahazardous bacterium Acidovorax citrulli demonstrated the antibacterial activity of the concentrate. Trichoderma harzianum Rifai F-180 producing L-lysine-α-oxidase was cultured in a technological device at G. K. Skryabin Institute of Biochemistry and. Physiology of Microorganisms, Russian Academy of Sciences. Activity of L-lysine-α-oxidase in the resulted culture fluid concentrate was 0.54 U/ml, activity of the homogenous enzyme was 50 U/mg.

The Power and Limitations of Influenza Virus Hemagglutinin Assays.

Influenza virus hemagglutinins (HAs) are surface proteins that bind to sialic acid residues at the host cell surface and ensure further virus internalization. Development of methods for the inhibition of these processes drives progress in the design of new antiviral drugs. The state of the isolated HA (i.e. combining tertiary structure and extent of oligomerization) is defined by multiple factors, like the HA source and purification method, posttranslational modifications, pH, etc. The HA state affects HA functional activity and significantly impacts the results of numerous HA assays. In this review, we analyze the power and limitations of currently used HA assays regarding the state of HA.

Antibacterial Activity of L-Lysine-α-Oxidase from the Trichoderma.

We studied the effects of a concentrate of metabolites of Trichoderma harzianum Rifai F-180, an active producer of L-lysine-α-oxidase, and homogenous enzyme on a highly virulent bacteria Erwinia amylovora. The producer of antitumor and antiviral Trichoderma enzyme L-lysine-α-oxidase was cultured on a processing system of G. K. Skryabin Institute of Biochemistry and Physiology of Microorganisms, Russian Academy of Sciences (Pushchino). Activity of L-lysine-α-oxidase in the prepared concentrate of metabolic products of the producer was 5.4 U/ml, and activity of the homogenous enzyme was 50 U/ml. Antibacterial activity of the enzyme was shown in our experiments.

Micellization and Partition Equilibria in Mixed Nonionic/Ionic Micellar Systems: Predictions with Molecular Models.

In practical applications, surfactant solutions are mostly used in mixtures of nonionic and ionic surfactants because they have improved characteristics compared to those of single surfactant solutions. By adjusting the composition of the micelles and the pH value, the solubilization of solutes can be enhanced. Nevertheless, the partitioning of solutes between nonionic/ionic mixed micelles and the aqueous phase is studied to a much lesser extent than for single surfactant solutions. Theoretical methods to predict partition equilibria in mixed micelles are of interest for screening studies. For those, the composition of the mixed micelle has to be known. Here we investigate mixtures of TX-114 (Triton X-114), Brij35 (C12E23), SDS (sodium dodecyl sulfate), and CTAB (cetyltrimethylammonium bromide). First, to investigate the surfactant compositions in the micelles, molecular dynamics (MD) self-assembly simulations were applied. Thereafter, the predictive COSMO-RS model, which applies the pseudophase approach, and its extension to anisotropic systems termed COSMOmic were compared for the prediction of partition equilibria in mixed micelles, where various molar ratios of the surfactants were considered. It could be demonstrated that both methods are applicable and lead to reasonable predictions for neutral molecules. However, taking into account the three-dimensional structure of the micelle is beneficial because the calculations with COSMOmic are in better agreement with experimental results. Because the partitioning behavior of ionizable molecules in mixed micelles is of particular interest, the partitioning of ionized isovanillin in mixed Brij35/CTAB micelles at different micelle compositions was calculated with COSMOmic. Using a thermodynamic cycle, the position-dependent pKa of isovanillin within the micelle is calculated on the basis of COSMOmic free energy profiles. As a result, the protolytic equilibrium of isovanillin within the micelles can be taken into account, which is crucial for the reliable prediction of partition coefficients.

Solute Partitioning in Micelles: Combining Molecular Dynamics Simulations, COSMOmic, and Experiments.

The partition equilibria of solutes between micelles and an aqueous phase is a key factor in many applications. Depending on the task, many micelle-solute combinations are possible. Therefore, theoretical methods to predict the partition behavior in micellar systems are needed. Here, two predictive methods are evaluated and compared. First, it is shown how molecular dynamics simulations (MD) with the umbrella sampling method can be used to calculate free energy profiles in micellar systems. The second applied method is an extension of the COSMO-RS theory to anisotropic systems termed COSMOmic. Both methods are compared by means of free energy profiles and experimental micelle/water partition coefficients. A particular focus is on the partitioning of ionized solutes. As experimental data for partitioning in micelles especially for charged solutes is rare, partition coefficients were also determined experimentally. To get a general understanding of micelles examples of all micelle classes (classified by headgroup charge) are studied: nonionic Triton X-114 (TX114), zwitterionic miltefosine (HePC), anionic sodium dodecyl sulfate (SDS), and cationic cetyltrimethylammonium bromid (CTAB). The free energy profiles of neutral solutes obtained from MD simulations and COSMOmic are in an overall good agreement, and partition coefficients from both methods are in good agreement with experimental data. Depending on the system, the results for charged solutes show some deviations between the methods and experimental data.