Relevant bibliographies by topics / Docking energy definition

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  1. Journal articles
  2. Dissertations / Theses
  3. Conference papers

Academic literature on the topic 'Docking energy definition'

Author: Grafiati
Published: 9 March 2023
Last updated: 31 July 2025

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Journal articles on the topic "Docking energy definition"

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Анамова, Рушана, Rushana Anamova, Александр Автушенко, Aleksandr Avtushenko, Андрей Рипецкий, and Andrey Ripetskiy. "VIRTUAL SIMULATION OF PROMISING AIR-TRANSPORT SYSTEM OF BALLOON TYPE." Bulletin of Bryansk state technical university 2016, no. 1 (2016): 120–26. http://dx.doi.org/10.12737/18302.

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The group of authors has carried out a number of works on a virtual simulation of a promising airtransport system (ATS) of balloon type within the MAAT project (Multibody Advanced Airship for Transport) jointly with Free University of Brussel (Vrije Universiteit Brussel, VUB). For the virtual simulation there was used Solid Works system. At modeling we were guided by the principles of a maximum detailed elaboration and interactive estimation. The fulfillment of a form analysis with the purpose of the definition of volume influence upon functional ATS possibilities, optimum use of aerodynamics
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Stratilová, Barbora, Eva Stratilová, Maria Hrmova, and Stanislav Kozmon. "Definition of the Acceptor Substrate Binding Specificity in Plant Xyloglucan Endotransglycosylases Using Computational Chemistry." International Journal of Molecular Sciences 23, no. 19 (2022): 11838. http://dx.doi.org/10.3390/ijms231911838.

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Xyloglucan endotransglycosylases (XETs) play key roles in the remodelling and reconstruction of plant cell walls. These enzymes catalyse homo-transglycosylation reactions with xyloglucan-derived donor and acceptor substrates and hetero-transglycosylation reactions with a variety of structurally diverse polysaccharides. In this work, we describe the basis of acceptor substrate binding specificity in non-specific Tropaeolum majus (TmXET6.3) and specific Populus tremula x tremuloides (PttXET16A) XETs, using molecular docking and molecular dynamics (MD) simulations combined with binding free energ
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Bitencourt-Ferreira, Gabriela, and Walter Filgueira de Azevedo Junior. "Electrostatic Potential Energy in Protein-Drug Complexes." Current Medicinal Chemistry 28, no. 24 (2021): 4954–71. http://dx.doi.org/10.2174/0929867328666210201150842.

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Background: Electrostatic interactions are one of the forces guiding the binding of molecules to proteins. The assessment of this interaction through computational approaches makes it possible to evaluate the energy of protein-drug complexes. Objective: Our purpose here is to review some the of methods used to calculate the electrostatic energy of protein-drug complexes and explore the capacity of these approaches for the generation of new computational tools for drug discovery using the abstraction of scoring function space. Method: Here we present an overview of AutoDock4 semi-empirical scor
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Gorrini, Andrea, Rawad Choubassi, Federico Messa, et al. "Unveiling Women’s Needs and Expectations as Users of Bike Sharing Services: The H2020 DIAMOND Project." Sustainability 13, no. 9 (2021): 5241. http://dx.doi.org/10.3390/su13095241.

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Within the objectives of the H2020 DIAMOND project, the paper investigates women’s needs and expectations as users of the bike-sharing service managed by Syndicat Mixte Autolib et Velib Métropole in the territory of Paris Region-Petite Couronne (France). The paper presents a thematic literature review focused on gender inclusion in bike-sharing schemes. The proposed methodological approach is based on (i) Geographic Information Systems for the analysis of geolocated open datasets related to land, sociodemographic and mobility characteristics of the areas surrounding each docking stations. This
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Pires, Y. M. D. S., J. T. Ciecilinsky, L. D. S. Gomes, F. D. A. Oliveira, and F. R. D. C. Almeida. "POS0498 MOLECULAR DOCKING AND PHARMACOLOGICAL ANALYSIS OF ALPHA-PHELLANDRENE IN CHRONIC PAIN: THE ROLE OF SEROTONINERGIC SYSTEM." Annals of the Rheumatic Diseases 81, Suppl 1 (2022): 503.1–503. http://dx.doi.org/10.1136/annrheumdis-2022-eular.1652.

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BackgroundPain is an unpleasant sensory and emotional experience that causes human suffering.1 Its prevalence has increased, as well as the abuse and dependence on strong opioids.2,3 The α-phellandrene is a terpene that exerts antinociceptive and immunostimulant effects,4 however, its mechanisms remain to be elucidated. In this way, bioinformatics may assist in developing new therapeutic approaches for pain management.ObjectivesTo investigate the action of a-PHEL in chronic pain, focusing on the role of the serotoninergic system, to develop a new therapeutic tool without the side effects of co
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Simeoni, Ricardo. "Chronic Fatigue Syndrome: A Quantum Mechanical Perspective." UNET JOSS: Journal of Science and Society 2, no. 1 (2022): 20–46. http://dx.doi.org/10.52042/unetjoss020103.

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Chronic fatigue syndrome (CFS), also known as myalgic encephalomyelitis (ME) or systemic exertional intolerance disease (SEID), is an illness dominated by long-term fatigue persisting for more than six months, incapacitating to the point of sufferers being bedridden or housebound in some cases, and unexplained by some other underlying medical condition. CFS is also often characterised by unrefreshing sleep, post-exertional discomfort ranging from malaise to extreme exhaustion, orthostatic (upright posture) intolerance, muscle pain, cognitive impairment (including the commonly described symptom
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Arjmand, Babak, Shayesteh Kokabi Hamidpour, Sepideh Alavi-Moghadam, et al. "Molecular Docking as a Therapeutic Approach for Targeting Cancer Stem Cell Metabolic Processes." Frontiers in Pharmacology 13 (February 21, 2022). http://dx.doi.org/10.3389/fphar.2022.768556.

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Cancer stem cells (CSCs) are subpopulation of cells which have been demonstrated in a variety of cancer models and involved in cancer initiation, progression, and development. Indeed, CSCs which seem to form a small percentage of tumor cells, display resembling characteristics to natural stem cells such as self-renewal, survival, differentiation, proliferation, and quiescence. Moreover, they have some characteristics that eventually can demonstrate the heterogeneity of cancer cells and tumor progression. On the other hand, another aspect of CSCs that has been recognized as a central concern fa
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Rybas, Natalia. "American Girl Dolls as Professionals." M/C Journal 26, no. 2 (2023). http://dx.doi.org/10.5204/mcj.2953.

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Introduction Toys and games are important elements of child growth and development. When children play, they have fun. They also learn to perform and contest ideas making up their culture. The potential professional affiliations and skills offer an illustration of the roles that children learn about in the early years of their lives. Therefore, toys may serve as a site to research professional aspirations. In light of this, a question emerges: what do toys teach about professions and professionalism? As a feminist communication researcher, I study toys primarily intended for girls – the dolls
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Dissertations / Theses on the topic "Docking energy definition"

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DI, DOMIZIO ALESSANDRO. "Development of methodologies for molecular docking and their applications." Doctoral thesis, Università degli Studi di Milano-Bicocca, 2009. http://hdl.handle.net/10281/7460.

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Virtual High Throughput Screening (vHTS) has an increasingly important role in lowering both costs and time in drug discovery. The present work deals with the development (C++ programming language) of a new molecular docking software (semi-flexible model) to be used for vHTS. It would improve some of the main aspects of this type of softwares in current use, with particular reference to the program AutoDock: a particular importance is given to the calculation of the ligand conformational energy variation in passing from the unbound to the bound state, which represents a crucial term in the doc
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Conference papers on the topic "Docking energy definition"

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Luo, Jing, You Wang, Zhao Xinyu, and Jiatai Zhang. "A new conceptual design for subsea charging station." In 13th International Conference on Applied Human Factors and Ergonomics (AHFE 2022). AHFE International, 2022. http://dx.doi.org/10.54941/ahfe1002516.

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With deepening ocean development , a larger scale Internet of Underwater Things (IoUT) is being realized[1].More and more underwater equipment is being deployed, various ocean monitoring equipment, underwater robots and underwater group sites amongst others, all of which will be working in the deep sea for long periods of time in the foreseeable future[2].Due to the increasing working time and power consumption, it has become difficult for the high energy batteries carried by these facilities to cover their energy needs [3]. Therefore, it is necessary to solve the problem of electrical energy
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