Search results for: FIELD THEORY
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Social learning in cluster initiatives
PublicationPurpose – The purpose of the paper is to portray social learning in cluster initiatives (CIs), namely: 1) to explore, with the lens of the communities of practice (CoPs) theory, in what ways social learning occurs in CIs; 2) to discover how various CoPs emerge and evolve in CIs to facilitate a collective journey in their learning process. Subsequently, the authors address the research questions: In what ways does social learning...
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Jednoelektronowy atom Diraca w słabym polu magnetycznym
PublicationW rozprawie przedstawiono opis wpływu zewnętrznego stałego, słabego, jednorodnego pola magnetycznego na jednoelektronowy atom Diraca. Wykorzystując funkcje gęstości ładunku elektrycznego oraz gęstości prądu elektrycznego, rozważono procesy indukowania się w atomie dodatkowych elektromagnetycznych momentów multipolowych. Dokonano analizy indukowanego momentu dipolowego, w wyniku której uzyskano wyrażenie dla magnetyzowalności atomu....
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A chemo-mechano-thermodynamical contact theory for adhesion, friction, and (de)bonding reactions
PublicationThis work presents a self-contained continuum formulation for coupled chemical, mechanical, and thermal contact interactions. The formulation is very general and, hence, admits arbitrary geometry, deformation, and material behavior. All model equations are derived rigorously from the balance laws of mass, momentum, energy, and entropy in the framework of irreversible thermodynamics, thus exposing all the coupling present in the...
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Mobile satellite measurements in designing and exploitation of rail roads
PublicationThe article presents a summary of several years (2009-2015) of studies on the application of mobile satellite Global Navigation Satellite Systems (GNSS) measurements in the field of designing and operation of railways. These studies have been conducted by an interdisciplinary research team from the Gdansk University of Technology and the Gdynia Maritime University. Mobile satellite GNSS measurements are taken during a ride (through...
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Modelling Signalised Intersections Reliability of Functioning
PublicationThe article addresses a fundamental aspect of traffic, i.e. the operation of traffic signals at intersections, in reference to the reliability theory. In many cases, when intersections carry substantial amounts of traffic, selecting control parameters to produce satisfactory traffic conditions is quite difficult. Design methods do not cover all possible situations which are the result of intersection geometry and location...
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Dynamic Formation and Breaking of Disulfide Bonds in Molecular Dynamics Simulations with the UNRES Force Field
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Replica Exchange and Multicanonical Algorithms with the Coarse-Grained United-Residue (UNRES) Force Field
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Marek Czachor prof. dr hab.
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Implementation of a Serial Replica Exchange Method in a Physics-Based United-Residue (UNRES) Force Field
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Evolution of Ag nanostructures created from thin films: UV–vis absorption and its theoretical predictions
PublicationAg-based plasmonic nanostructures were manufactured by thermal annealing of thin metallic films. Structure and morphology were studied using scanning electron microscopy (SEM), transmission electron microscopy (TEM), high-resolution transmission electron microscopy (HR-TEM) and X-ray photoelectron spectroscopy (XPS). SEM images show that the formation of nanostructures is influenced by the initial layer thickness as well as the...
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A Novel Ru(II) Polypyridine Black Dye Investigated by Resonance Raman Spectroscopy and TDDFT Calculations
PublicationThe optical properties of a new(bipyridine)2Ru(4H-imidazole) complex presenting a remarkablebroad absorption in the visible range are investigated. Thestrong overlap of the absorption with the solar radiationspectrum renders the studied complex promising as a blackabsorber and hence as a starting structure for applications inthe field of dye-sensitized solar cells. The correlations betweenstructural and electronic features for...
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Mechanical simulation of artificial gravity in torus-shaped and cylindrical spacecraft
PublicationLarge deformations and stress analyses in two types of space structures that are intended for people to live in space have been studied in this research. The structure under analysis is assumed to rotate around the central axis to create artificial gravitational acceleration equal to the gravity on the Earth's surface. The analysis is fully dynamic, which is formulated based on the energy method by using the first-order shear deformation...
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On the non-linear dynamics of torus-shaped and cylindrical shell structures
PublicationIn this study, the non-linear dynamic analysis of torus-shaped and cylindrical shell-like structures has been studied. The applied material is assumed as the functionally graded material (FGM). The structures are considered to be used for important machines such as wind turbines. The effects of some environmental factors on the analysis like temperature and humidity have been considered. The strain field has been calculated in...
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Wiktoria Wojnicz dr hab. inż.
PeopleDSc in Mechanics (in the field of Biomechanics) - Lodz Univeristy of Technology, 2019 PhD in Mechanics (in the field of Biomechanics) - Lodz Univeristy of Technology, 2009 (with distinction) List of papers (2009 - ) Wojnicz W., Wittbrodt E., Analysis of muscles' behaviour. Part I. The computational model of muscle. Acta of Bioengineering and Biomechanics, Vol. 11, No.4, 2009, p. 15-21 Wojnicz W., Wittbrodt E., Analysis of...
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Near-Field Wireless Sensing of Plastics and Papers Using Frugal Peel-Off Passive Tag
PublicationThis article presents a novel frugal approach of testing plastics and papers using a near-field microwave sensing technique with a peel-off tag. The proposed sensing technique involves two electrical entities: the sensor, which may be regarded as a reader, and a disposable tag. The reader is a modified design of a gap-coupled microstrip line (GCML) sensor, while the passive tag is a standard double-ring complementary split-ring...
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Electronic States of Tris(bipyridine) Ruthenium(II) Complexes in Neat Solid Films Investigated by Electroabsorption Spectroscopy
PublicationWe present the electric field-induced absorption (electroabsorption, EA) spectra of the solid neat films of tris(bipyridine) Ru(II) complexes, which were recently functionalized in our group as photosensitizers in dye-sensitized solar cells, and we compare them with the results obtained for an archetypal [Ru(bpy)3]2+ ion (RBY). We argue that it is difficult to establish a unique set of molecular parameter values by discrete parametrization...
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Core–shell excitation of isoxazole at the C, N, and O K-edges – an experimental NEXAFS and theoretical TD-DFT study
PublicationThe near-edge X-ray absorption fine structure (NEXAFS) spectra of the gas-phase isoxazole molecule have been measured by collecting total ion yields at the C, N, and O K-edges. The spectral structures have been interpreted using time-dependent density functional theory (TD-DFT) with the short-range corrected SRC2-BLYP exchange–correlation functional. Experimental and calculated energies of core excitations are generally in good...
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Thermo-oxidative exfoliation of carbon black from ground tire rubber as potential reinforcement in green tires
PublicationConsidering the balance between rapidly growing global tire demand and scarcity of natural resources, recycling and reclaiming techniques of tire rubber have become the state of the art. Herein, we set out to implement a self-designed thermo-oxidative reactor for the exfoliation of carbon black (CB) from ground tire rubber, which is efficiently functioned under a thermo-oxidative reclaiming condition without any additive. The exfoliation...
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Light‐Driven Multi‐Charge Separation in a Push‐Pull Ruthenium‐Based Photosensitizer – Assessed by RASSCF and TDDFT Simulations
PublicationThe performance of photosensitizers in the field of, for example, solar energy conversion, relies on their light-harvesting efficiency in the visible region, population of long-lived charge separated intermediates, as well as their charge-accumulation capacity amongst other properties. In this computational study, we investigate the photophysical properties of a bis(bipyridyl)ruthenium(II)-based black dye (Ru) incorporating a chromophoric...
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Synthetic, Structural, and Spectroscopic Characterization of a Novel Family of High-Spin Iron(II) [(β-Diketiminate)(phosphanylphosphido)] Complexes
PublicationThis work describes a series of iron(II) phosphanylphosphido complexes. These compounds were obtained by reacting lithiated diphosphanes R2PP(SiMe3)Li (R = t-Bu, i-Pr) with an iron(II) β-diketiminate complex, [LFe(μ2-Cl)2Li(DME)2] (1), where DME = 1,2-dimethoxyethane and L = Dippnacnac (β-diketiminate). While the reaction of 1 with t-Bu2PP(SiMe3)Li yields [LFe(η1-Me3SiPPt- Bu2)] (2), that of 1 with equimolar amounts of i-Pr2PP(SiMe3)Li,...
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Ryszard Woźniak dr inż.
PeopleRyszard Woźniak received his M.Sc. (1984) from the Lublin University of Technology specializing in Cars and Tractors. In 2002, at the Gdansk University of Technology he defended his doctoral thesis on: "Tyre/road noise when large longitudinal forces are applied in tyre/road contact patch" and obtained a doctorate degree in technical sciences in the field of construction and operation of machines. Currently he is an adjunct at the...
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Application of Multiplexed Replica Exchange Molecular Dynamics to the UNRES Force Field: Tests with α and α+β Proteins
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Highly-Miniaturized Dual-Mode Bandpass Filter Based on Quarter-Mode Substrate Integrated Waveguide with Wide Stopband
PublicationThis paper presents a novel design of a highly-miniaturized dual-mode bandpass filter (BPF) employing a quarter-mode substrate integrated waveguide (QMSIW). The QMSIW resonator is based on a square cavity with metallic vias along two sides, and open-ended edges at the remaining sides that contain orthogonal feed lines. An open slot is introduced along the two sides of the square cavity with metallic vias to form a magnetic wall....
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Application of shifted Chebyshev polynomial-based Rayleigh–Ritz method and Navier’s technique for vibration analysis of a functionally graded porous beam embedded in Kerr foundation
PublicationPresent study is dealt with the applicability of shifted Chebyshev polynomial based Rayleigh-Ritz method and Navier’s technique on free vibration of Functionally Graded (FG) beam with uniformly distributed porosity along the thickness of the beam. The material properties such as Young’s modulus, mass density, and Poisson’s ratio are also considered to vary along the thickness of the FG beam as per the power-law exponent model....
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Broad Stopband, Low-Loss, and Ultra-Compact Dual-Mode Bandpass Filter Based on HMSIRC
PublicationIn this investigation, an ultra-compact dual-mode bandpass filter (BPF) with a wide stopband re-sponse is realized by using a half-mode substrate-integrated rectangular cavity (HMSIRC). The HMSIRC resonator is designed with a cavity that is rectangular in shape and has metallic vias along three of the sides. The fourth side is open-ended and contains microstrip feed lines. For the purpose of constructing a magnetic wall, a rectangular...
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Improvement of the Treatment of Loop Structures in the UNRES Force Field by Inclusion of Coupling between Backbone- and Side-Chain-Local Conformational States
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Impact of Work on the Well-Being of Police Officers and Firefighters
PublicationWork is one of the most important spheres of human functioning and has a significant impact on individual overall well-being. The purpose of this study is to assess the positive and negative impact of the work of police officers and firefighters on their well-being in different spheres of life. In particular, the study examines the relationship between the type of occupation and the elements that generate a feeling of well-being,...
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Two-photon double ionization of atoms in attosecond x-ray radiation fields
PublicationWe consider two-photon double ionization of helium with 100, 200, and 400 eV excess energy for the two ejected electrons, corresponding to photon energies of 89.5, 139.5, and 239.5 eV, respectively. We focus on the case of ultrashort pulses (two oscillations of the field) and develop an approach to calculate the two-photon transition matrix elements within the lowest order of the time-dependent perturbation theory. One of the...
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Degree of monopoly and market power vs. price flexibility in Polish economy: empirical analysis based on COICOP classification
PublicationResearch background: The issue of price flexibility is crucial in the economy both in the aspect of company theory and its macroeconomic consequences. In a number of publications, the sources of variable price flexibility are linked to the market power of enterprises as well as the market structure that has developed in a given branch. It is difficult to indicate empirical studies that would state clearly whether price flexibility...
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Elastic scattering of electrons by water: An ab initio study
PublicationIn this work we devise a theoretical and computational method to compute the elastic scattering of electrons from a non-spherical potential, such as in the case of molecules and molecular aggregates. Its main feature is represented by the ability of calculating accurate wave functions for continuum states of polycentric systems via the solution of the Lippmann-Schwinger equation, including both the correlation effects and multi-scattering...
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Green Therapy w projektowaniu ośrodków medycznych Green Therapy in complex design of health centres
PublicationKoncepcja przestrzenna ogrodu terapeutycznego podporządkowana jest generalnej idei otwierania się projektantów na poszukiwanie nowych możliwości poprawy samopoczucia odbiorcy - poprzez zapewnienie użytkownikom poczucia bezpieczeństwa, komfortu i odprężenia, harmonii. Dotyczy to nie tylko grupy osób chorych, które dręczone są przez niepokoje i napięcia wywołane przez niepełnosprawność czy chorobę, ale także pacjentów w różnym wieku...
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List of initial and final geometries of hybrid organic-inborganic perovskites
Open Research DataList of initial and optimized geometries of hybrid organic-inorganic perovskites. Calculations were performed on DFT level of theory. Those results were reported in the Influence of Orientational Disorder on the Optical Absorption Properties of the Hybrid Metal‐Halide Perovskite CH3NH3PbI3 publication. Geometries, HOMO, LUMO, Band gap energies are concatenated...
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Physics-Based Potentials for the Coupling between Backbone- and Side-Chain-Local Conformational States in the United Residue (UNRES) Force Field for Protein Simulations
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On mechanics of piezocomposite shell structures
PublicationThis study presents an original and novel investigation into the mechanics of piezo-flexo-magneto-elastic nanocomposite doubly-curved shells (PFMDCSs) and the ability to detect the lower and higher levels of electro-magnetic fields. In this context, by utilizing the first-order shear deformation shell model, stresses and strains are acquired. By imposing Hamilton's principle and the von Kármán approach, the governing equations...
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At the Limits of Criticality-Based Quantum Metrology: Apparent Super-Heisenberg Scaling Revisited
PublicationWe address the question of whether the super-Heisenberg scaling for quantum estimation is indeed realizable. We unify the results of two approaches. In the first one, the original system is compared with its copy rotated by the parameter-dependent dynamics. If the parameter is coupled to the one-body part of the Hamiltonian, the precision of its estimation is known to scale at most as N−1 (Heisenberg scaling) in terms of the number...
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Karolina Krośnicka dr hab. inż. arch.
PeopleKarolina A. Krośnicka, Ph.D., D.Sc., Eng. Arch., is associated professor at Department of Urban Design and Regional Planning, Faculty of Architecture, Gdańsk University of Technology (Poland). For many years (1998 – 2016) she was employed at the Department of Transport and Logistics at the Faculty of Navigation at Gdynia Maritime University (Gdynia, Poland), where she was mostly involved in issues connected with seaports and port...
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Deciphering the Molecular Mechanism of Substrate-Induced Assembly of Gold Nanocube Arrays toward an Accelerated Electrocatalytic Effect Employing Heterogeneous Diffusion Field Confinement
PublicationThe complex electrocatalytic performance of gold nanocubes (AuNCs) is the focus of this work. The faceted shapes of AuNCs and the individual assembly processes at the electrode surfaces define the heterogeneous conditions for the purpose of electrocatalytic processes. Topographic and electron imaging demonstrated slightly rounded AuNC (average of 38 nm) assemblies with sizes of ≤1 μm, where the dominating patterns are (111) and...
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Monika Gwóźdź - Lasoń dr
PeoplePhD Eng. Monika Gwóźdź-Lasoń, REV Diplomas and scientific degrees 28/11/2007 Acquiring the PhD in technical sciences [630000] [630900]; doctoral dissertation entitled Modele Obliczeniowe Podłoża Gruntowego w Aspekcie Różnych Metod i Technologii Wzmocnienia = Numerical models of the subsoil reinforced by different kind of methods and technology. 1995-2000 Obtaining the degree: Master of Science; Faculty of Civil Engineering,...
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Implementation of Molecular Dynamics and Its Extensions with the Coarse-Grained UNRES Force Field on Massively Parallel Systems: Toward Millisecond-Scale Simulations of Protein Structure, Dynamics, and Thermodynamics
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THE CONCEPT AND THE STATE OF RESEARCH ON THE PERFORMANCE OF FAMILY BUSINESSES
PublicationPurpose: This study's primary goal is to present the theoretical concept of family enterprises. Specifically, the results of earlier studies and the issues facing this field of research now will be described. The article also examines the underlying impacts that family control has on business management in order to fill the research gap left by earlier studies on the performance differences between family and non-family enterprises....
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Mutually polarizable QM/MM model with in situ optimized localized basis functions
PublicationWe extend our recently developed quantum-mechanical/molecular mechanics (QM/MM) approach [Dziedzic et al., J. Chem. Phys. 145, 124106 (2016)] to enable in situ optimization of the localized orbitals. The quantum subsystem is described with ONETEP linear-scaling density functional theory and the classical subsystem – with the AMOEBA polarizable force field. The two subsystems interact via multipolar electrostatics and are fully...
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Applications of Tensor Analysis in Continuum Mechanics
PublicationA tensor field is a tensor-valued function of position in space. The use of tensor fields allows us to present physical laws in a clear, compact form. A byproduct is a set of simple and clear rules for the representation of vector differential operators such as gradient, divergence, and Laplacian in curvilinear coordinate systems. The tensorial nature of a quantity permits us to formulate transformation rules for its components...
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Aleksandra Parteka dr hab. inż.
PeopleAbout me: I am an associate professor and head of doctoral studies at the Faculty of Management and Economics, Gdansk University of Technology (GdanskTech, Poland). I got my MSc degree in Economics from Gdansk University of Technology (2003) and Universita’ Politecnica delle Marche (2005), as well as MA degree in Contemporary European Studies from Sussex University (2006, with distinction). I received my PhD in Economics...
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Ruch wirowy wywoływany przez ultradźwięk w płynach z relaksacją
PublicationRozprawa doktorska poświęcona jest badaniu ruchu wirowego wywoływanego przez ultradźwięk w różnych modelach płynów z relaksacją. Ma ona charakter teoretyczny, jednak wykorzystanie uzyskanych dzięki niej wyników może przynieść lepsze zrozumienie ruchu wirowego wywoływanego przez siłę akustyczną. W I rozdziale rozprawy przedstawione zostały ogólne rozważania dotyczące akustyki nieliniowej. Rozdział II dotyczy ruchu wirowego wywoływanego...
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Survey on fuzzy logic methods in control systems of electromechanical plants
PublicationРассмотрены алгоритмы управления электромеханическими системами с использованием теории нечеткой логики, приводятся основные положения их синтеза, рассматриваются методы анализа их устойчивости на основе нечетких функций Ляпунова. Эти алгоритмы чаще всего реализуются в виде различных регуляторов, применение которых целесообразно в системах, математическая модель которых не известна, не детерминирована или является строго нелинейной,...
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Miernictwo elektryczne na politechnice w Gdańsku w latach 1904–1945
PublicationPolitechnika Gdańska została utworzona w 1904 roku. Działalność uczelni nierozerwalnie związana była z losami Gdańska, dlatego w jej historii do 1945 roku można wyróżnić trzy okresy: pruski, Wolnego Miasta Gdańska oraz czasy drugiej wojny światowej. Od początku, jednym z ważniejszych kierunków nauczania była elektrotechnika. Postęp w elektrotechnice nie był możliwy bez rozwoju miernictwa elektrycznego, dlatego przez cały czas działania...
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Minimal number of periodic points for smooth self-maps of simply-connected manifolds
Open Research DataThe problem of finding the minimal number of periodic points in a given class of self-maps of a space is one of the central questions in periodic point theory. We consider a closed smooth connected and simply-connected manifold of dimension at least 4 and its self-map f. The topological invariant D_r[f] is equal to the minimal number of r-periodic points...
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Dynamics of S-unimodal maps used in population modeling.
Open Research DataS-unimodal maps are maps of the interval with negative Schwarzian derivative and having only one turning point (such that the map is increasing to the left of the turning point and decreasing to the right of it). Theory of S-unimodal maps is now a well-developed branch of discrete dynamical systems, including famous Singer theorem which implies existence...
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Physics-Based Coarse-Grained Modeling in Bio- and Nanochemistry
PublicationCoarse-grained approaches, in which groups of atoms are represented by single interaction sites, are very important in biological and materials sciences because they enable us to cover the size- and time-scales by several orders of magnitude larger than those available all-atom simulations, while largely keeping the details of the systems studied. The coarse-grained approaches differ by the scheme of reduction and by the origin...
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Prediction of Overall In Vitro Microsomal Stability of Drug Candidates Based on Molecular Modeling and Support Vector Machines. Case Study of Novel Arylpiperazines Derivatives
PublicationOther than efficacy of interaction with the molecular target, metabolic stability is the primary factor responsible for the failure or success of a compound in the drug development pipeline. The ideal drug candidate should be stable enough to reach its therapeutic site of action. Despite many recent excellent achievements in the field of computational methods supporting drug metabolism studies, a well-recognized procedure to model...