Effects of Helix Macrodipole and Local Interactions on Catalysis of Acyl Transfer by alpha-Helical Peptides

Nhu Q.; Nguyen N.; Lodewyk Michael W.; Bezer Silvia; Gagne Michel R.; Waters Marcey L.; Tantillo Dean J.

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Effects of Helix Macrodipole and Local Interactions on Catalysis of Acyl Transfer by alpha-Helical Peptides

机译：螺旋大偶极子和局部相互作用对α-螺旋肽催化酰基转移的影响

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The impact of the macrodipole of peptide helices on catalysis was examined using density functional theory calculations. Transition state structures for histidine-containing polyalanine nucleophilic catalysts adding to carbonyls were computed, and the impact of both global and local noncovalent interactions was assessed. Although the peptide macrodipole appears to influence energy barriers, local interactions dominate.

机译：使用密度泛函理论计算来检查肽螺旋大偶极子对催化的影响。计算了添加到羰基的含组氨酸的聚丙氨酸亲核催化剂的过渡态结构，并评估了整体和局部非共价相互作用的影响。尽管肽大偶极子似乎影响能垒，但局部相互作用占主导。

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《ACS catalysis》 |2015年第3期|共6页
作者
Nhu Q.; Nguyen N.; Lodewyk Michael W.; Bezer Silvia; Gagne Michel R.; Waters Marcey L.; Tantillo Dean J.;
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正文语种 eng
中图分类物理化学（理论化学）、化学物理学;
关键词
peptide; catalysis; imidazole; pi-hole; dipole; alpha-helix;

机译：肽;催化;咪唑;π-孔;偶极;α-螺旋;

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1. Effects of Helix Macrodipole and Local Interactions on Catalysis of Acyl Transfer by alpha-Helical Peptides [J] . Nhu Q., Nguyen N., Lodewyk Michael W., ACS catalysis . 2015,第3期

机译：螺旋大偶极子和局部相互作用对α-螺旋肽催化酰基转移的影响
2. Playing with peptides: How to build a supramolecular peptide nanostructure by exploiting Helix?Helix macrodipole interactions [J] . Gatto E., Porchetta A., Scarselli M., Langmuir: The ACS Journal of Surfaces and Colloids . 2012,第5期

机译：玩肽：如何通过利用Helix构建超分子肽纳米结构？Helix大偶极子相互作用
3. ELUCIDATING THE FOLDING PROBLEM OF HELICAL PEPTIDES USING EMPIRICAL PARAMETERS .2. HELIX MACRODIPOLE EFFECTS AND RATIONAL MODIFICATION OF THE HELICAL CONTENT OF NATURAL PEPTIDES [Review] [J] . Munoz V., Serrano L. Journal of Molecular Biology . 1995,第3期

机译：使用经验参数消除螺旋肽的折叠问题; 2。天然肽螺旋含量的螺旋大分子效应和合理修饰[综述]
4. Acyl transfer to peptides from lipids without enzyme catalysis: detection and characterisation by LC-MS/MS [C] . Robert H. Dods, Jackie A. Mosely, John M. Sanderson American Society for Mass Spectrometry Conference on Mass Spectrometry and Allied Topics . 2012

机译：酰基转移到没有酶催化的脂质的肽：LC-MS / MS的检测和表征
5. Molecular dynamics study of alpha-helical coiled-coils: Hydrophobic interactions and their impact on helix orientation and coiled-coil stability. [D] . Rosencrance, Susan M. 2002

机译：α-螺旋卷曲螺旋的分子动力学研究：疏水相互作用及其对螺旋取向和卷曲螺旋稳定性的影响。
6. Enantioselective acyl transfer catalysis by a combination of common catalytic motifs and electrostatic interactions [O] . Hiroki Mandai, Kazuki Fujii, Hiroshi Yasuhara, -1

机译：通过常见的催化基序和静电相互作用的组合进行对映选择性的酰基转移催化
7. Double-stranded DNA templates can induce alpha-helical conformation in peptides containing lysine and alanine: functional implications for leucine zipper and helix-loop-helix transcription factors. [O] . Johnson, N P, Lindstrom, J, Baase, W A, 1994

机译：双链DNA模板可以在包含赖氨酸和丙氨酸的肽中诱导α-螺旋构象：亮氨酸拉链和螺旋-环-螺旋转录因子的功能含义。

Effects of Helix Macrodipole and Local Interactions on Catalysis of Acyl Transfer by alpha-Helical Peptides

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