Coordination number studies of small molecules and amino acids.
Item
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Title
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Coordination number studies of small molecules and amino acids.
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Identifier
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AAI9029934
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identifier
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9029934
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Creator
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Gary, Vera Joan.
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Contributor
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Adviser: Angelo Santoro
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Date
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1990
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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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Chemistry, Physical | Chemistry, Biochemistry | Chemistry, General
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Abstract
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This thesis presents the application of a coordination number model that accurately reproduces coordination numbers from ab initio Monte Carlo simulations of aqueous solutions. One hundred molecules of alkanes, alcohols, amines, esters, ethers, ketones and aromatics were simulated and coordination numbers used to decompose hydration free energy data. There is a strong linear correlation between free energy and coordination number: average correlation coefficient (r) = 0.99 over all series. Each methylene addition to a linear chain produces a constant average increase in total coordination of 3.03 {dollar}\pm{dollar} 0.17 water molecules. Functional group coordination remains constant within each series and functional group, hydrocarbon and methylene free energy per water molecule remain constant within each series.;The twenty neutral amino acids were simulated and coordination numbers analyzed by total amino acid, backbone, backbone functional groups, side chain and its functionalities as well as methylene, methyl and per atom basis. Coordination numbers are correlated with experimental x-ray diffraction results.;Sixty-five molecules of seven classes of alkanes, alcohols, amines, esters, ethers, ketones and aromatics were simulated and the coordination numbers correlated with characteristic volumes, V{dollar}\sb{lcub}\rm x{rcub}{dollar}'s. Alcohol coordination numbers are related to their general anesthetic ED{dollar}\sb{lcub}50{rcub}{dollar} values, octanol/water partition coefficients and general anesthetic potency and cutoff in membrane-aqueous buffer systems. There is a linear relationship in all cases: coordination number correlation with V{dollar}\sb{lcub}\rm x{rcub}{dollar}, average r = 1.00; coordination number correlation with general anesthetics ED{dollar}\sb{lcub}50{rcub}{dollar}, r = 0.99; coordination number correlation with octanol/water partition coefficients, r = 1.00; coordination number correlation with anesthetic potency and cutoff r = 1.00. The results demonstrate that coordination number parallels anesthetic activity and potency in alcohols and V{dollar}\sb{lcub}\rm x{rcub}{dollar}'s in every class.
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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.
