284 research outputs found
VIBRATIONAL ANHARMONICITY AND SCALING THE QUANTUM MECHANICAL MOLECULAR FORCE FIELD
No full text Yu. N. Panchenko, P. Pulay and F. T\""{o}r\""{o}k, J. Mol. Struct. 34, 283 (1976); V.I. Pupyshev, Yu.N. Panchenko, Ch. W. Bock and G. Pongor, J. Chem. Phys. 94, 1247 (1991); Yu. N. Panchenko, G.R. De Mar\'{e} and V.I. Pupyshev, J. Phys. Chem. 99, 17544 (1995); Yu. N. Panchenko, Moscow Univ. Chem. Bull. 51 (5), 23 (1996). D.M. Dennison, Rev. Mod, Phys. 12, 175 (1940); G.E. Hansen and D.M. Dennison, J. Chem. Phys. 20, 313 (1952).Author Institution: Laboratory of Molecular Spectroscopy, Division of Physical Chemistry, Department of Chemistry, M.V. Lomonosov Moscow State University; Laboratory of Molecular Structure and Quantum Mechanics, Division of Physical Chemistry, Department of Chemistry, M.V. Lomonosov Moscow State University; Chemistry Department, Philadelphia College of Textiles \& ScienceThe interrelationship between the scale factors obtained using Pulay's from the anharmonic and the harmonized vibrational frequencies of a light molecule and its heavy analogue is considered in terms of a Morse potential. The determination of the scale factors from the vibrational frequencies of a light molecule is shown to result in smaller deviations of the calculated and experimental vibrational frequencies of its heavy analogue than those of the reverse procedure. In this context the extent to which Dennison's is satisfied is also discussed
Exploring Protein-Protein Interactions as Drug Targets for Anti-cancer Therapy with In Silico Workflows
No full textWe describe a computational protocol to aid the design of small molecule and peptide drugs that target protein-protein interactions, particularly for anti-cancer therapy. To achieve this goal, we explore multiple strategies, including finding binding hot spots, incorporating chemical similarity and bioactivity data, and sampling similar binding sites from homologous protein complexes. We demonstrate how to combine existing interdisciplinary resources with examples of semi-automated workflows. Finally, we discuss several major problems, including the occurrence of drug-resistant mutations, drug promiscuity, and the design of dual-effect inhibitors.Fil: Goncearenco, Alexander. National Institutes of Health; Estados UnidosFil: Li, Minghui. Soochow University; China. National Institutes of Health; Estados UnidosFil: Simonetti, Franco Lucio. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Parque Centenario. Instituto de Investigaciones Bioquímicas de Buenos Aires. Fundación Instituto Leloir. Instituto de Investigaciones Bioquímicas de Buenos Aires; ArgentinaFil: Shoemaker, Benjamin A. National Institutes of Health; Estados UnidosFil: Panchenko, Anna R. National Institutes of Health; Estados Unido
TRANSFERABILITY OF PULAY'S SCALE FACTORS IN THE IVa GROUP OF THE MENDELEYEV PERIODIC SYSTEM
No full text P.C. Hariharan and J.A. Pople, Chem. Phys. Lett. 16, 217 (1972). Yu. N. Pancbenko, P. Pulay and F. T\""{o}r\""{o}k, J. Mol. Structure 34, 283 (1976); V.I. Pupyshev, Yu. N. Panchenko, Ch. W. Bock and G. Pongor, J. Chem. Phys. 94, 1247 (1991); Yu. N. Panchenko, G.R. De Mar\'{e} and V.I. Pupyshev, J. Phys. Chem. 99, 17544 (1995); Yu. N. Panchenko, Moscow Univ. Chem. Bull. 51 (5), 23 (1996).Author Institution: Laboratory of Molecular Spectroscopy, Division of Physical Chemistry, Department of Chemistry, M.V. Lomonosov Moscow State University; Laboratoire de Chimie Physique Mol\'{e}culaire, Facult\'{e} des Sciences, CP 160/09, Universit\'{e} Libre de Bruxelles; Laboratory of Molecular Structure and Quantum Mechanics, Division of Physical Chemistry, Department of Chemistry, M.V. Lomonosov Moscow State University, Moscow 119899, Russian Federation.Ab initio quantum mechanical calculations were performed for structures and force fields of 3,3-dimethylbutene-1, cyclopropene, 1-methylcyclopropene, and 1-trimethylsilyl-, 1,2-bis(trimethylsilyl)-, 1-trimethylgermyl-, 1,2-bis(trimethylgermyl)-, 1-trimethylstannyl-, and 1,2-bis(trimethylstannyl)-3,3-dimethylcyclopropene. Scale factors for correction of the quantum mechanical force fields of cyclopropene, 1-methylcyclopropene, and 3,3-dimethylbutene-1 were determined using Pulay's scaling Only the experimental vibrational frequencies of the light isotopomers of these molecules were used in the scaling procedure. The set of scale factors obtained was transferred to the quantum mechanical force fields of all the other molecules mentioned above. The vibrational problems for these molecules were solved. Complete vibrational analyses were carried out for the whole set of these related compounds. Transferability of scale factors for series of related compounds of cyclopropene with heteroatoms from the IVa group of the Mendeleyev Periodic System of chemical elements was demonstrated
State of the art: refinement of multiple sequence alignments
No full textAbstract Correction to Chakrabarti S, Lanczycki CJ, Panchenko AR, Przytycka TM, Thiessen PA and Bryant SH: State of the art: refinement of multiple sequence alignments. BMC Bioinformatics 2006, 7:499.</p
METHODS OF SCALING QUANTUM MECHANICAL MOLECULAR FORCE FIELDS
No full textA.G. Yagola, I.V. Kochikov, G.M. Kuramshina and Yu. A. Pentin. ``Inverse Problems of Vibrational Spectroscopy"". VSP, Utrecht. The Netherlands, 1999, Chapter 11, p. 259. Yu, N. Panchenko, J. Mol. Street. 410-411. 327 (1997).Author Institution: Laboratory of Molecular Spectroscopy, Division of Physical Chemistry, Department of Chemistry, M.V. Lomonosov Moscow State UniversityA comparative analysis of various methods of empirical scaling of the quantum mechanical harmonic molecular force fields has been performed. The Pulay method of scaling is stressed to be applicable most successfully in the case where the quantum mechanical force field is determined close to the Hartree-Fock limit. This makes it possible to carry out correction of this force field with maximal retention of the peculiarities inherent in the the molecule under investigation. The solution of the inverse vibrational problem using quantum mechanical force field as a starting one may be considered to be the limiting case of scaling with maximum number of scale factors. Such approach corresponds to the traditional philosophy that searching force field should be closest to the starting . On the contrary, the main physical criterion used in the Pulay scaling procedure is closeness of the vibrational modes determined from the scaled force field to the vibrational modes obtained from the starting quantum mechanical force
TRANSFERABILITY OF SCALE FACTORS VERSUS TRANSFERABILITY OF FORCE CONSTANTS
No full textA.G. Yagola, I.V. Kochikov, G.M. Kuramshina and Yu. A. Pentin. ``Inverse Problems of Vibrational Spectroscopy"". VSP, Utrecht, The Netherlands, 1999. Chapter 11, p. 259. Yu, N. Panchenko, J. Struct. Chem. 40, 548 (1999) (Russian pagination).Author Institution: Laboratory of Molecular Spectroscopy, Division of Physical Chemistry, Department of Chemistry, M.V. Lomonosov Moscow State UniversityIn the techniques for solving the inverse vibrational problem on the basis of quantum-mechanical force fields, it is assumed that the force constants are the same for quasi-equivalent coordinates in similar structural moieties of related . Clearly, this approach ignores characteristics of the force field of each particular molecule. Indeed, this concept implies that all responsibility for possible shifts of frequencies and other spectral features of related molecules (to which the force constants are transferred) lies with changes in the inverse kinetic energy matrix. With scaling of quantum-mechanical force fields, the relative errors indroduced during quantum-mechanical calculations of force constants at a certain theoretical level are assumed to be approximately the same for quasi-equivalent coordinates in similar structural fragments of related molecules. This assumption imposes less stringent constraints than the assumption of trasferability of force constants in series of related
Accurate cancer phenotype prediction with AKLIMATE, a stacked kernel learner integrating multimodal genomic data and pathway knowledge
No full textAdvancements in sequencing have led to the proliferation of multi-omic profiles of human cells under different conditions and perturbations. In addition, many databases have amassed information about pathways and gene "signatures"-patterns of gene expression associated with specific cellular and phenotypic contexts. An important current challenge in systems biology is to leverage such knowledge about gene coordination to maximize the predictive power and generalization of models applied to high-throughput datasets. However, few such integrative approaches exist that also provide interpretable results quantifying the importance of individual genes and pathways to model accuracy. We introduce AKLIMATE, a first kernel-based stacked learner that seamlessly incorporates multi-omics feature data with prior information in the form of pathways for either regression or classification tasks. AKLIMATE uses a novel multiple-kernel learning framework where individual kernels capture the prediction propensities recorded in random forests, each built from a specific pathway gene set that integrates all omics data for its member genes. AKLIMATE has comparable or improved performance relative to state-of-the-art methods on diverse phenotype learning tasks, including predicting microsatellite instability in endometrial and colorectal cancer, survival in breast cancer, and cell line response to gene knockdowns. We show how AKLIMATE is able to connect feature data across data platforms through their common pathways to identify examples of several known and novel contributors of cancer and synthetic lethality
Professional ethics for interpreters in psychotherapy
No full textDie vorliegende Arbeit befasst sich mit Berufsethik beim Dolmetschen in der Psychotherapie. Der Schwerpunkt liegt auf den berufsethischen Grundprinzipien, von welchen sich die DolmetscherInnen bei ihrer Tätigkeit im psychotherapeutischen Bereich leiten lassen. Im Rahmen der Analyse der translationswissenschaftlichen Literatur konnten die Dolmetscherrolle in der Psychotherapie sowie die allgemeine Überblick über die fünf wichtigsten berufsethischen Grundprinzipien im Kommunaldolmetschen festgestellt werden: Verschwiegenheitspflicht, Genauigkeit und Vollständigkeit, das respektvolle Verhalten und die Unparteilichkeit/Neutralität und Professionalität. Zunächst wurde empirische Untersuchung bei einer österreichischen NGO durchgeführt, das psychotherapeutische Behandlung für Flüchtlinge anbietet. Diese Untersuchung wurde mittels Leitfadeninterviews mit fünf DolmetscherInnen und fünf TherapeutInnen aus diesem Therapiezentrum durchgeführt. Das Forschungsziel war es herauszufinden, nach welchen berufsethischen Grundprinzipien DolmetscherInnen sich in der Arbeit richten und die Meinungen dazu mit den Erwartungen und Vorstellungen von TherapeutInnen zu vergleichen. Außerdem haben mich die Vorstellungen zu jedem berufsethischen Prinzip von allen InterviewteilnehmerInnen interessiert. Die aus den Interviews qualitativ ausgewerteten Daten haben gezeigt, dass alle fünf Grundprinzipien von allen von mir interviewten Personen geschätzt und als sehr wichtig betrachtet werden. Allerdings gingen die Vorstellungen von jedem Prinzip manchmal auseinander, vor allem in Grundprinzipien der Neutralität und Verschwiegenheit. Ebenfalls habe ich Interviewteil-nehmerInnen zu Empathie seitens DolmetscherInnen gegenüber den KlientInnen in meiner Untersuchung gefragt. Empathie kann eine große emotionale Belastung bei DolmetscherInnen hervorrufen und stressige Situationen in der Therapie provozieren. In diesem Kontext wurden eventuelle psychologische Einschulungen für DolmetscherInnen angesprochen.This thesis deals with ethics of interpreters in psychotherapy. The main focus of this work is to analyze the main professional ethical principles which interpreters should adhere in their activity within the field of psychotherapy. On basis of the available translation studies literature the roles of interpreters in therapeutic process is discussed as well as the general overview of the main five ethics principles in community interpreting, i.e. a confidentiality, an accuracy and a completeness, a respectful treatment and an impartiality or a neutrality and a professionalism, is given. The empirical research has been performed in one of the Austrian non-governmental organization, which offers the psychological treatment for refugees. This research was based on the semi-structured interviews conducted with the five interpreters and five therapists working in this therapy center. The purpose of this interview was to collect opinions of the interpreters about the main professional ethical principles which they use in their work and, then, to compare these viewpoints with expectations of the therapists which are recipients of the interpreter's information. I was also interested about what the interviewed interpreters and therapists understand about each of the five ethical principles of the interpreter?s activity. The qualitative analysis of the obtained data has shown that all five ethical principles, described above, are highly acceptable and are very important for all of the interviewed persons. The detailed meaning of each principle sometimes was different for the interpreters and for the therapists, especially in case of confidentiality and neutrality concepts. The empathy by interpreters to the clients during the psychotherapy also has been studied. Such empathy can cause a big emotional load on the interpreters and provoke the stressful situations in the therapy. In this context the possible additional psychological trainings for the interpreters are discussed.vorgelegt von Anna PanchenkoAbweichender Titel laut Übersetzung der Verfasserin/des VerfassersGraz, Univ., Masterarb., 2013Zsfassung in dt. und engl. Sprach
Leader of the Last Testament Church Vissarion arrested
No full textAuthor: Alexander Panchenko On September 22, 2020, Sergey Torop (also known as Vissarion Christ), Vadim Red’kin, and Vladimir Vedernikov, the leaders of the Last Testament Church (the LTC), were arrested in the Krasnoyarsk region by police officers. The LTC, also known as the “Vissarion movement” (see Joseph Kellner’s post on this blog), was founded in 1991 by an amateur artist Sergei Torop (b. 1961), who claims to be a new incarnation of Jesus Christ and who has now come to the people und..
ECONOMIC ASPECTS OF INNOVATION IN THE COMPANY "CHUTNY VYBER S.R.O."
No full textIn this bachelor thesis is examined the issue of reducing the performance of the company chutny vyber s.r.o. after the introduction of innovation. The first part explains the basic theoretical background associated with the concept of innovation. The analytical part of the work is devoted to the practical aspects of the introduced innovation, based on which the Balanced Scorecard method was proposed for application
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