Computational study of peptide bond formation in the gas phase through ion–molecule reactions
文献信息
Pilar Redondo, Henar Martínez, Álvaro Cimas, Carmen Barrientos, Antonio Largo
A computational study of peptide bond formation from gas-phase ion–molecule reactions has been carried out. We have considered the reaction between protonated glycine and neutral glycine, as well as the reaction between two neutral glycine molecules for comparison purposes. Two different mechanisms, concerted and stepwise, were studied. Both mechanisms show significant energy barriers for the neutral reaction. The energy requirements for peptide bond formation are considerably reduced upon protonation of one of the glycine molecules. For the reaction between neutral glycine and N-protonated glycine the lowest energy barrier is observed for the concerted mechanism. For the reaction between neutral glycine and protonated glycine at carbonyl oxygen, the preferred mechanism is the stepwise one, with a relatively small energy barrier (23 kJ mol−1 at 0 K) and leading to the lowest-lying protonated glycylglycine isomer. In the case that the reaction could be initiated by protonated glycine at hydroxyl oxygen the process would be barrier-free and clearly exothermic. In that case peptide bond formation could take place even under interstellar conditions if glycine is present in space.
相关文献
Delayed vibrational modulation of the solvated GFP chromophore into a conical intersection
Miles A. Taylor, Cheng Chen
DOI: 10.1039/C9CP01077G
Insight into conformationally-dependent binding of 1-n-alkyl-3-methylimidazolium cations to porphyrin molecules using quantum mechanical calculations
Atiya Banerjee, Jindal K. Shah
DOI: 10.1039/C9CP01538H
Radiolysis of supercritical water at 400 °C: density dependence of the rate constant for the reaction of hydronium ions with hydrated electrons
Jintana Meesungnoen, Jean-Paul Jay-Gerin
DOI: 10.1039/C9CP01190K
Multi-scale modeling of early-stage morphology in solution-processed polycrystalline thin films
David L. Patrick, Cyrus Schaaf, Robell Morehouse, Brad L. Johnson
DOI: 10.1039/C9CP01238A
Strain-induced indirect-to-direct bandgap transition in an np-type LaAlO3/SrTiO3(110) superlattice
L. Wang, W. Pan, W. X. Hu, D. Y. Sun
DOI: 10.1039/C8CP07761D
A new method for the construction of coarse-grained models of large biomolecules from low-resolution cryo-electron microscopy data
Zexing Cao
DOI: 10.1039/C9CP01370A
High throughput approach to investigating ternary solvents of aqueous non-stoichiometric protic ionic liquids
Dilek Yalcin, Calum J. Drummond, Tamar L. Greaves
DOI: 10.1039/C8CP05894F
Excited state properties of a series of molecular photocatalysts investigated by time dependent density functional theory
Miłosz Martynow, Stephan Kupfer, Sven Rau, Julien Guthmuller
DOI: 10.1039/C9CP00335E
Identification of the Criegee intermediate reaction network in ethylene ozonolysis: impact on energy conversion strategies and atmospheric chemistry
Aric C. Rousso, Nils Hansen, Ahren W. Jasper, Yiguang Ju
DOI: 10.1039/C9CP00473D
Imaging inelastic scattering of CO with argon: polarization dependent differential cross sections
Zhong-Fa Sun, Chandan K. Bishwakarma, Lei Song, Ad van der Avoird, Marc C. van Hemert, Arthur G. Suits, George C. McBane, David H. Parker
DOI: 10.1039/C9CP00876D
您可能还喜欢
什么是2-Bromo-1-(pyrimidin-2-yl)ethanone hydrobromide(CAS号:1588441-02-4)?
2-Bromo-1-(pyrimidin-2-yl)ethanone hydrobromide是一种有机化合物,分子式为C6H5Br2N2O2。它是一种溴代化合...
在合成中是否有1-正-丁基-3-甲基咪唑鎓三氟甲烷磺酸盐(CAS号:174899-66-2)的替代品?
在合成中,可以考虑使用1-正-丁基-3-甲基咪唑鎓溴酸盐或1-正-丁基-3-甲基咪唑鎓氯酸盐作为替代品。这些化合物在性能上与1-正-丁基-3-甲基咪唑鎓三氟甲烷...
2-methyl-5-thiophen-2-ylfuran-3-carboxylic acid(CAS号:651005-90-2)的市场或研究趋势如何?
目前,2-methyl-5-thiophen-2-ylfuran-3-carboxylic acid的研究主要集中在药物化学和新型材料领域。随着生物医药和有机合...
格列吡嗪杂质H(CAS号:13554-93-3)的主要用途是什么?
格列吡嗪杂质H主要作为药物中间体或副产物存在,并无特定的工业应用。在药物生产中,它可能需要被处理掉以保证最终药物的质量。
如何储存(9ci)-4-甲氧基-1H-苯并咪唑-2-乙腈(CAS号:317817-41-7)?
(9ci)-4-甲氧基-1H-苯并咪唑-2-乙腈应储存在阴凉、干燥、通风良好的地方,避免阳光直射。使用密封的玻璃或塑料容器储存,并确保容器的密封性良好,以防止挥...
4,5,9,10-四氢苯芘(CAS号:781-17-9)应用于哪些行业?
4,5,9,10-四氢苯芘在医药行业用于作为某些药物的中间体,在聚合物行业用作添加剂提升材料的热稳定性,在传感器领域作为传感器的敏感材料,在半导体行业中用作掺杂...
处理叶酸-D4(CAS号:171777-72-3)时应注意哪些实验室安全事项?
处理叶酸-D4时应佩戴个人防护装备(PPE),如手套和实验服。操作应在通风橱内进行,以避免吸入蒸汽或粉尘。如果不慎泄露,应立即用大量清水冲洗,并通知安全人员。参...
如何处理含有6-溴-2-(三氟乙酰基)-1,2,3,4-四氢异喹啉(CAS号:252331-63-8)的废料?
含有该化合物的废料应收集到专用的容器中,并进行密封以防止挥发和泄漏。在处理前,需进行危险性评估,以确定是否需要进行化学处理。最终处置需遵循当地的危险废物管理规定...
4,5-二氟-2-甲氧基苯甲醛(CAS号:145742-34-3)的主要用途是什么?
4,5-二氟-2-甲氧基苯甲醛主要用作有机合成中的中间体,特别是在制药和农药领域。它可以作为合成其他有机化合物的原料。
5-溴-6-三氟甲基吲哚(CAS号:1198475-24-9)安全吗?
5-溴-6-三氟甲基吲哚作为一种化学试剂,具有一定的毒性,需要在通风橱中操作,并采取适当的安全措施以避免吸入、皮肤接触和眼睛刺激。应避免与皮肤和眼睛直接接触,并...
来源期刊
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.











![9,9'-Spirobi[fluoren]-2-amine structure 9,9'-Spirobi[fluoren]-2-amine structure](https://cnstatic.chemtradehub.com/structs/118/118951-68-1-0d14.webp)
![[2-(Benzyloxy)-3-bromo-5-methylphenyl]boronic acid structure [2-(Benzyloxy)-3-bromo-5-methylphenyl]boronic acid structure](https://cnstatic.chemtradehub.com/structs/870/870777-20-1-24ac.webp)

