Computational studies on thyrotropin-releasing hormone (TRH) and the TRH receptor.
Item
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Title
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Computational studies on thyrotropin-releasing hormone (TRH) and the TRH receptor.
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Identifier
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AAI9605614
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identifier
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9605614
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Creator
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Laakkonen, Liisa Johanna.
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Contributor
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Adviser: Roman Osman
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Date
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1995
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Language
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English
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Publisher
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City University of New York.
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Subject
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Biophysics, Medical | Chemistry, Physical | Biology, Animal Physiology
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Abstract
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The recognition complex between TRH and the TRH receptor has been studied in several ways. A molecular model of the TRH receptor has been built de novo, and its stability has been tested by molecular dynamics simulations. The construction has been implemented as an automated protocol. The ligand has been docked inside the receptor model, guided by four direct ligand-receptor interactions that have been identified during the course of the project in collaboration with Dr Gershengorn's laboratory at Cornell Medical Center. The complex has been studied extensively with Monte Carlo-stochastic dynamics simulations. This is the first time the new computational methodology has been applied to a large complex, and its effectiveness has been examined. The conformations accessible to the ligand and to two constrained analogs have been studied separately in water. A binding conformation of TRH can be proposed based on both the conformational searches and the simulations of the complex.
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Type
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dissertation
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Source
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PQT Legacy CUNY.xlsx
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degree
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Ph.D.
