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  • 1
    Language: English
    In: Journal of the American Chemical Society, 02 June 2010, Vol.132(21), pp.7312-20
    Description: Foldamers present a particularly difficult challenge for accurate computational design compared to the case for conventional peptide and protein design due to the lack of a large body of structural data to allow parametrization of rotamer libraries and energies. We therefore explored the use of molecular mechanics for constructing rotamer libraries for non-natural foldamer backbones. We first evaluated the accuracy of molecular mechanics (MM) for the prediction of rotamer probability distributions in the crystal structures of proteins is explored. The van der Waals radius, dielectric constant and effective Boltzmann temperature were systematically varied to maximize agreement with experimental data. Boltzmann-weighted probabilities from these molecular mechanics energies compare well with database-derived probabilities for both an idealized alpha-helix (R = 0.95) as well as beta-strand conformations (R = 0.92). Based on these parameters, de novo rotamer probabilities for secondary structures of peptides built from beta-amino acids were determined. To limit computational complexity, it is useful to establish a residue-specific criterion for excluding rare, high-energy rotamers from the library. This is accomplished by including only those rotamers with probability greater than a given threshold (e.g., 10%) of the random value, defined as 1/n where n is the number of potential rotamers for each residue type.
    Keywords: Peptide Library ; Amino Acids -- Chemistry ; Proteins -- Chemistry
    ISSN: 00027863
    E-ISSN: 1520-5126
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  • 2
    Language: English
    In: Journal of Applied Physics, 01 February 2011, Vol.109(3)
    Description: A new approach to the melting of small particles is proposed to modify the known Pawlow’s model by taking into account the transfer of material from solid spherical particles to liquid ones through a gas phase. Thermodynamical analysis gives rise to a differential equation for the melting point T m involving such size-dependent and temperature-dependent parameters of a material as the surface tensions σ s ( l ) , molar heat of fusion Δ H m and molar volumes v s ( l ) . Solution of this equation has shown that all the limiting cases for size-independent situations coincide with results known in the literature and our analysis of size-dependent situations gives results close to the experimental data previously obtained by other authors for some metallic particles.
    Keywords: Articles
    ISSN: 0021-8979
    E-ISSN: 1089-7550
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  • 3
    Language: English
    In: Entomological Review, 2014, Vol.94(9), pp.1337-1341
    Description: A new species, Meloe ( Meloe ) kulabensis sp. n., is described from southwestern Tajikistan (Kulob, = Kulyab). The new species is characterized by rather slender legs with an almost straight middle tibia, comparatively long and narrow tarsi, the 1st segment of the hind tarsus almost 5 times as long as wide, a comparatively large transverse eye diameter (the distance between the eyes are 3 times the transverse eye diameter), a free (not merging) punctation, and a peculiar structure of the male genitalia. Similarly to Meloe ovalicollis Reitt., the new species bears a narrow brush of short and not dense hairs on the ventral surface of the 1st-4th segments of the fore tarsus. Meloe ovalicollis is recorded for the first time for Kazakhstan and Tajikistan.
    Keywords: Beetles – Discovery and Exploration ; Animal Taxonomy – Discovery and Exploration;
    ISSN: 0013-8738
    E-ISSN: 1555-6689
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  • 4
    Language: English
    In: Journal of Colloid And Interface Science, Sept 15, 2015, Vol.454, p.187(5)
    Description: To link to full-text access for this article, visit this link: http://dx.doi.org/10.1016/j.jcis.2015.05.018 Byline: Vladimir L. Shapovalov Abstract: Display Omitted Article History: Received 18 March 2015; Accepted 9 May 2015
    ISSN: 0021-9797
    Source: Cengage Learning, Inc.
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  • 5
    Language: English
    In: Journal of Colloid And Interface Science, 15 September 2015, Vol.454, pp.187-191
    Description: A simple model describing the influence of ion size in the electrical double layer (EDL) near a highly charged plane is proposed here. This model is based on the Poisson–Boltzmann equation with a single additional term representing the mechanical response of bulky ions to hydrostatic pressure. This pressure is produced by Coulomb forces, and increases to several kilobars in the vicinity of a highly charged plane. Numerical simulations demonstrate close packing as a limit for counterion concentrations. Differential capacity reaches maximum at 0.1–0.3 V and remains reasonably small in wide range of potentials.
    Keywords: Gouy–Chapman Model ; Poisson–Boltzmann Equation ; Electrical Double Layer ; Ion Size Effect ; Hydrostatic Pressure ; Engineering ; Chemistry
    ISSN: 0021-9797
    E-ISSN: 1095-7103
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  • 6
    Language: English
    In: European Psychiatry, April 2017, Vol.41, pp.S578-S579
    Description: To access, purchase, authenticate, or subscribe to the full-text of this article, please visit this link: http://dx.doi.org/10.1016/j.eurpsy.2017.01.865 Byline: K. Shapovalov (1,*), L. Shapovalova (2) In the structure of pathology 5356 psychiatric patients according to nosology forms, the first place ranking diagnosed by a psychiatrist of the regional advisory diagnostic center occupy organic, including symptomatic, mental disorders (F00--F09) to 48.2%. The second place ranking occupied by neurotic, stress-related and somatoform disorders (F40--F49) to 37.8%. This pathology includes various phobic, anxiety, depressive, hypochondria, obsessive-compulsive, dissociative (conversion), somatoform disorders, as well as response to heavy stress and adjustment disorders. The combination of anxiety and depression observed took place in 70.0% of patients. The majority of patients with anxiety disorders only part of the symptoms is found, however, and they are extremely painful. These people are in most cases not immediately come to the attention of psychiatrists, moving from a general practitioner to a neurologist, cardiologist and doctors of other medical specialists. They have initially diagnoses as vegetative-vascular dystonia, and then diencephalic crises, etc. The third rank place took patients with mental retardation - the proportion of an average of 1.3%. Mental disorder primarily characterized by impaired ability, manifested in the ripening period, provides a common level of intelligence: cognitive, speech, motor and social abilities. For the most part the clinical manifestations of these patients there are two groups of disorders: (1) Disorders of cognitive functions (memory, intelligence, learning, attention); (2) perception of disorder, the content of the thoughts, emotions and behavior. Author Affiliation: (1) State Education Agency of Additional Professional Education of Republic of Komi "Komi Republican Institute for Development of Education", Chair of Economics, Management and Law in Education, Syktyvkar, Komi Republic, Russia (2) State Autonomous Health Agency of the Republic of Komi "Consultative and Diagnostic Center of the Republic of Komi", Consultative and diagnostic department, Syktyvka, Komi Republic, Russia * Corresponding author.
    Keywords: Medicine
    ISSN: 0924-9338
    E-ISSN: 1778-3585
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  • 7
    Language: English
    In: European Psychiatry, April 2017, Vol.41, pp.S578-S578
    Description: To access, purchase, authenticate, or subscribe to the full-text of this article, please visit this link: http://dx.doi.org/10.1016/j.eurpsy.2017.01.864 Byline: K. Shapovalov (1,*), L. Shapovalova (2) The analysis of mental health 5356 patients referred to the outpatient reception of a psychiatrist in the structure of the regional consultative diagnostic center. The structure of the patient, the psychiatrist received increased by 14.0% the proportion of initial applications (59.6%). The number of men has decreased in absolute terms, 1.84 times, and the relative by 10.4%, which led to the formation of a clear trend dominance of the female population of the territory. Men are turning mainly in the active working age 18--44 years (54.2%), while women are turning mainly aged 50 years and older (59.3%). This is explained by the peculiarities of the physiological, mental and emotional state at a certain age period of the female orgasm, as well as the prevailing female population of the region (5.6%) over the masculine. Statistically significant difference on the prevalence of urban agriculture is not set. Reduction adopted children under the age of 17 years from 62% to 16% is a result of filling in the municipalities vacancies child psychiatrists and can be evaluated as a positive result of the dynamic development of mental health services. At present, it formed the objective necessity of the development of community mental health as a result of growth in the number of mental illnesses. But this comes at the expense of lighter forms (outpatient options). Most exacerbations do not require compulsory hospitalization, as a rule. Author Affiliation: (1) State Education Agency of Additional Professional Education of Republic of Komi "Komi Republican Institute for Development of Education", Chair of Economics, Management and Law in Education, Syktyvkar, Komi Republic, Russia (2) State Autonomous Health Agency of the Republic of Komi "Consultative and Diagnostic Center of the Republic of Komi", Consultative and diagnostic department, Syktyvkar, Komi Republic, Russia * Corresponding author.
    Keywords: Medicine
    ISSN: 0924-9338
    E-ISSN: 1778-3585
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  • 8
    Language: English
    In: Proceedings of the National Academy of Sciences of the United States of America, 2012, Vol.109(2), pp.449-453
    Description: The planarity of peptide bonds is an assumption that underlies decades of theoretical modeling of proteins. Peptide bonds strongly deviating from planarity are considered very rare features of protein structure that occur for functional reasons. Here, empirical analyses of atomic-resolution protein structures reveal that trans peptide groups can vary by more than 25° from planarity and that the true extent of nonplanarity is underestimated even in 1.2 Å resolution structures. Analyses as a function of the ϕ,ψ-backbone dihedral angles show that the expected value deviates by ± 8° from planar as a systematic function of conformation, but that the large majority of variation in planarity depends on tertiary effects. Furthermore, we show that those peptide bonds in proteins that are most nonplanar, deviating by over 20° from planarity, are not strongly associated with active sites. Instead, highly nonplanar peptides are simply integral components of protein structure related to local and tertiary structural features that tend to be conserved among homologs. To account for the systematic ϕ,ψ-dependent component of nonplanarity, we present a conformation-dependent library that can be used in crystallographic refinement and predictive protein modeling. ; p. 449-453.
    Keywords: Models ; Protein Structure ; Active Sites ; Peptides ; Proteins
    ISSN: 0027-8424
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  • 9
    Language: English
    In: Discrete Applied Mathematics, 2011, Vol.159(15), pp.1526-1527
    Description: Given a connected graph , two players take turns occupying vertices by placing black and white tokens so that the current vertex sets are disjoint, , and the corresponding induced subgraphs and are connected any time. A player must pass whenever (s)he has no legal move. (Obviously, after this, the opponent will take all remaining vertices, since is assumed connected.) The game is over when all vertices are taken, . Then, Black and White get and , respectively. Thus, the occupation game is one-sum, , and we could easily reduce it to a zero-sum game by simply shifting the payoffs, . Let us also notice that and ; moreover, and whenever . [Let us remark that the so-called Chinese rules define similar payoffs for the classic game of GO, yet, the legal moves are defined in GO differently.] Like in GO, we assume that Black begins. It is easy to construct graphs in which Black can take almost all vertices, more precisely, for each there is a graph for which . In this paper we show that, somewhat surprisingly, there are also graphs in which White can take almost all vertices.
    Keywords: Occupation Games ; Mathematics
    ISSN: 0166-218X
    E-ISSN: 1872-6771
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  • 10
    Article
    Article
    BMJ Publishing Group Ltd and Royal College of Paediatrics and Child Health
    Language: English
    In: Archives of Disease in Childhood June 2017, Vol.102(Suppl 2), p.A114
    Description: The analysis of primary disability 112 children in Syktyvkar city children’s polyclinic 3 in 2011–2015.
    Keywords: Growth Rate ; Injuries ; Eye ; Metabolic Disorders ; Immune System ; Poisoning ; Territory ; Ear ; Children ; Blood ; Nervous System ; Musculoskeletal System ; Parasitic Diseases ; Circulatory System ; Microorganisms & Parasites;
    ISSN: 0003-9888
    ISSN: 00039888
    E-ISSN: 1468-2044
    E-ISSN: 14682044
    Source: BMJ Journals (BMJ Publishing Group)
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