Theoretical Studies of the Interaction of Water with Compensatory and Noncompensatory Solutes for Proteins

Robert G. A. R. Maclagan; Cecile Malardier-Jugroot; Michael. A. Whitehead; Michael Lever

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Theoretical Studies of the Interaction of Water with Compensatory and Noncompensatory Solutes for Proteins

机译：水与蛋白质的补偿性和非补偿性溶质相互作用的理论研究

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The interaction of compensatory and noncompensatory solutes with water is investigated and analyzed by several computational methods. For a representative set of compensatory and noncompensatory solutes, calculations are reported for isolated molecule gas-phase structures, the structures of molecules with a single water molecule, and Monte Carlo simulations on the solutes in water. There does not appear to be a clear difference in their effect on water structure between compensatory solutes and urea, but there are distinct differences with the noncompensatory solute DMSO.

机译：通过几种计算方法研究和分析了补偿性和非补偿性溶质与水的相互作用。对于一组代表性的补偿性和非补偿性溶质，报告了有关孤立分子气相结构，具有单个水分子的分子结构以及对水中溶质的蒙特卡洛模拟的计算结果。补偿性溶质和尿素对水结构的影响似乎没有明显的差异，但与非补偿性溶质DMSO有明显的差异。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2004年第13期|共6页
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Robert G. A. R. Maclagan; Cecile Malardier-Jugroot; Michael. A. Whitehead; Michael Lever;
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1. Theoretical Studies of the Interaction of Water with Compensatory and Noncompensatory Solutes for Proteins [J] . Robert G. A. R. Maclagan, Cecile Malardier-Jugroot, Michael. A. Whitehead, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2004,第13期

机译：水与蛋白质的补偿性和非补偿性溶质相互作用的理论研究
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7. Theoretical Studies of the Interaction of Water with Compensatory and Non-compensatory Solutes for Proteins [O] . -1

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Theoretical Studies of the Interaction of Water with Compensatory and Noncompensatory Solutes for Proteins

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