Aromatic Association in Aqueous Solution: a Potential of Mean Force Study

机译：水溶液中的芳香缔合：平均力研究的潜力

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Interactions between aromatic sidechains affect the stability of protein structures. In the present work we calculate the free-energy profile for a pair of aromatic Phenylalanine (Phe) aminoacids in aqueous solution, as a function of the distance between the C_α atoms of the peptide main chains. As a comparison system, we also study the Alanine (Ala) pair, in which the side chains (methyl groups) have hydrophobic but not aromatic character. In contrast to other studies of aromatic association, we include the peptide main chains in the simulation system. The free-energy profiles show that the Phe association is weakly favored in water, whereas in the Ala pair the separated conformation is the most stable. An energetic interaction analysis is employed to mterpret these differences.

机译：芳族侧链之间的相互作用影响蛋白质结构的稳定性。在目前的工作中，我们计算了水溶液中一对芳族苯丙氨酸（Phe）氨基酸的自由能谱，它是肽主链C_α原子之间距离的函数。作为比较系统，我们还研究了丙氨酸（Ala）对，其中侧链（甲基）具有疏水性但没有芳香性。与其他有关芳香缔合的研究相反，我们在模拟系统中包括了肽主链。自由能谱显示，Phe缔合在水中较弱，而在Ala对中，分离的构象最稳定。使用能量相互作用分析来解释这些差异。

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《Advances in Computational Methods in Sciences and Engineering 2005 vol.4A; Lecture Series on Computer and Computational Sciences; vol.4A》|2005年|P.972-975|共4页
会议地点 Loutraki(GR)
作者
S. Polydoridis; G. Archontis;
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作者单位

Department of Physics, University of Cyprus, PO20537, CY1678, Cyprus;

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原文格式 PDF
正文语种 eng
中图分类计算数学的应用;
关键词
molecular dynamics; free energy calculations; aromatic interactions; peptide association;

机译：分子动力学;自由能计算;芳族相互作用;肽缔合;

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1. A QM/MM MOLECULAR DYNAMICS STUDY OF THE POTENTIAL OF MEAN FORCE FOR THE ASSOCIATION OF K+ WITH DIMETHYL ETHER IN AQUEOUS SOLUTION [J] . Thompson MA. Journal of the American Chemical Society . 1995,第45期

机译：溶液中K +与二甲醚缔合的平均力的QM / MM分子动力学研究
2. Complexation forces in aqueous solution. Calorimetric studies of the association of 2-hydroxypropyl-β-cyclodextrin with monocarboxylic acids or cycloalkanols [J] . Giuseppina Castronuovo, Marcella Niccoli, Luigi Varriale Tetrahedron . 2007,第30期

机译：在水溶液中的络合力。 2-羟丙基-β-环糊精与一元羧酸或环烷醇缔合的量热研究
3. The Electrochemical Surface Forces Apparatus: The Effect of Surface Roughness, Electrostatic Surface Potentials, and Anodic Oxide Growth on Interaction Forces, and Friction between Dissimilar Surfaces in Aqueous Solutions [J] . Markus Valtiner, †, ∥ Xavier Banquy, Langmuir . 2012,第36期

机译：电化学表面力仪器：表面粗糙度，静电表面电势和阳极氧化物生长对相互作用力以及水溶液中不同表面之间摩擦的影响
4. Aromatic Association in Aqueous Solution: a Potential of Mean Force Study [C] . S. Polydoridis, G. Archontis Advances in Computational Methods in Sciences and Engineering 2005 vol.4A; Lecture Series on Computer and Computational Sciences; vol.4A . 2005

机译：水溶液中的芳香缔合：平均力研究的潜力
5. Kinetic and mechanistic studies of the reactions of weakly basic aromatic amines and reducing monosaccharides in aqueous solutions. [D] . Gokhale, Madhushree Yeshwant. 2006

机译：弱碱性芳香胺与水溶液中还原性单糖反应的动力学和机理研究。
6. Oxidation of phenylhydroxylamine in aqueous solution: a model for study of the carcinogenic effect of primary aromatic amines. [O] . A R Becker, L A Sternson 1981

机译：水溶液中苯羟胺的氧化：研究芳族伯胺致癌作用的模型。
7. Thermodynamic Study of Ion-Association Reactions between Aromatic Anions and Tetrabutylammonium Ion in an Aqueous Solution [O] . Takayanagi, Toshio, Motomizu, Shoji 1997

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8. Ion Association in High-Temperature Aqueous HCl Solutions. A Molecular Simulation Study [R] . Chialvo, A. A. , Cummings, P. T. , Mesmer, R. E. , 1999

机译：高温HCl水溶液中的离子缔合。分子模拟研究

Aromatic Association in Aqueous Solution: a Potential of Mean Force Study

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