Folding dynamics of a small protein at room temperature via simulated coherent two-dimensional infrared spectroscopy
文献信息
Yun Xiang, Lili Duan
Understanding protein folding is of fundamental and practical importance in chemistry and biology. Despite the great success that has been made in tackling this problem, a detailed knowledge of how the elementary processes such as hydrogen-bond formation occur during protein folding has remained largely elusive. Using the combined power of molecular dynamics simulation with electrostatic polarization and coherent two-dimensional infrared spectroscopy, we are able to delineate the order of the hydrogen-bond formation event of a 17-residue peptide during its folding from an extended state to the native α-helix state. The folding is carried out by a single trajectory room-temperature molecular dynamics simulation that includes the polarization effect of hydrogen bonding, which is critical to the successful folding of the peptide. The onset and evolution of the isotope-labeled amide I vibration diagonal and cross peaks on the simulated 2DIR spectra allow us to build a structure-spectrum connection, and thus provide a microscopic picture of the helix folding process.
相关文献
Electrochemical interfacial influences on deoxygenation and hydrogenation reactions in CO reduction on a Cu(100) surface
Tian Sheng, Wen-Feng Lin, Shi-Gang Sun
DOI: 10.1039/C6CP02198K
Analysis of the magnetically induced current density of molecules consisting of annelated aromatic and antiaromatic hydrocarbon rings
Dage Sundholm, Raphael J. F. Berger, Heike Fliegl
DOI: 10.1039/C6CP01968D
Origin of non-linearity in phase solubility: solubilisation by cyclodextrin beyond stoichiometric complexation
Thomas W. J. Nicol, Seishi Shimizu
DOI: 10.1039/C6CP01582D
Ruthenium and ruthenium oxide nanofiber supports for enhanced activity of platinum electrocatalysts in the methanol oxidation reaction
Geon-Hyoung An, Eun-Hwan Lee
DOI: 10.1039/C6CP01964A
UV laser photoactivation of hexachloroplatinate bound to individual nucleobases in vacuo as molecular level probes of a model photopharmaceutical
Edward Matthews, Ananya Sen, Naruo Yoshikawa, Ed Bergström, Caroline E. H. Dessent
DOI: 10.1039/C6CP01676F
Structural and surface coverage effects on CO oxidation reaction over carbon-supported Pt nanoparticles studied by quadrupole mass spectrometry and diffuse reflectance FTIR spectroscopy
Seng Kian Cheah, Véronique P. Bernardet, Alejandro A. Franco, Olivier Lemaire, Patrick Gelin
DOI: 10.1039/C6CP01845A
Molecular dynamics of anhydrous glycolipid self-assembly in lamellar and hexagonal phases
T. S. Velayutham, B. K. Ng, W. C. Gan, V. Manickam Achari, N. I. Zahid, W. H. Abd. Majid, C. Zannoni, R. Hashim
DOI: 10.1039/C6CP00583G
An organosilane self-assembled monolayer incorporated into polymer solar cells enabling interfacial coherence to improve charge transport
Zhiqi Li, Xinyuan Zhang, Zhihui Zhang, Shujun Li, Chunyu Liu, Wenbin Guo, Shengping Ruan
DOI: 10.1039/C6CP02722A
Phase transitions in hydrophobe/phospholipid mixtures: hints at connections between pheromones and anaesthetic activity
Silvia Borsacchi, Marco Geppi, Sara Macchi, Emiliano Fratini, Moira Ambrosi
DOI: 10.1039/C6CP00659K
Characterization of water dissociation on α-Al2O3(102): theory and experiment
Jonas Wirth, Harald Kirsch, Sebastian Wlosczyk, Yujin Tong, Peter Saalfrank, R. Kramer Campen
DOI: 10.1039/C6CP01397J
您可能还喜欢
什么是3-表南美楝属二醇(CAS号:19942-04-2)?
3-表南美楝属二醇是一种具有特定立体化学结构的化合物,其分子式为C31H52O2,属于甾醇类化合物。它具有光学活性,是一种复杂的有机分子,主要存在于一些植物中。
3-羧基-5-碘苯甲酸甲酯(CAS号:50765-22-5)应用于哪些行业?
3-羧基-5-碘苯甲酸甲酯主要应用于医药行业,作为合成某些药物中间体的重要原料。此外,它还可能用于聚合物的改性、传感器的制备以及半导体材料的制备等领域。
什么是3-Bromoindolin-2-one(CAS号:22942-87-6)?
3-Bromoindolin-2-one是一种含有溴代基团的吲哚酮衍生物,分子式为C9H7BrNO。它是一种无色固体,具有一定的挥发性,熔点为158-159°C...
如何处理含有L-Lysyl-L-phenylalanyl-L-isoleucylglycyl-L-leucyl-L-methioninamide(CAS号:2990-43-4)的废料?
对于含有该化合物的废液,应先进行中和处理,然后根据其毒性和活性选择合适的处置方法。可以考虑焚烧处理或由专业的化学品废物处理公司进行无害化处理。处理过程中需注意环...
ANGIOTENSIN 1/2 + A (2 - 8)(CAS号:51833-76-2)的物理化学性质是什么?
ANGIOTENSIN 1/2 + A (2 - 8)是一种蛋白质类化合物,具有典型的蛋白质性质。它的分子量约为5900 Da。该化合物在水中具有一定的溶解性,...
如何储存2-甲基硫代嘧啶-5-硼酸频那酯(CAS号:940284-18-4)?
应将该化合物存放在阴凉干燥、通风良好的地方,避免阳光直射。建议将化合物密封保存在避光的、干燥的容器中,远离火源和高温环境。
什么是苏丹红IV氘代物 标准品(CAS号:1014689-18-9)?
苏丹红IV氘代物 标准品是一种含有氘代标记的苏丹红IV化合物,是一种用于化合物分析、结构确证以及代谢研究的标准物质。
(+)-2-Amino-6-propionamido-d3-tetrahydrobenzothiazole(CAS号:1217680-69-7)适用哪些法规指南?
该化合物需要遵循《全球化学品统一分类和标签制度》(GHS)中的分类和标签要求,具体分类需依据其毒性和物理化学性质。此外,还需要符合《欧盟化学品注册、评估、授权和...
如何储存2-氨基-2-(2-吡啶)乙酸乙酯(CAS号:55243-15-7)?
2-氨基-2-(2-吡啶)乙酸乙酯应储存于阴凉、干燥、通风良好的环境中,避免高温和光照。应使用密封容器储存,并远离易燃物、氧化剂和其他危险化学品。
3-羟基-4-甲氧基吡啶-2-羧酸(CAS号:210300-09-7)的主要用途是什么?
3-羟基-4-甲氧基吡啶-2-羧酸主要用于合成其他有机化合物,如药物合成、农药合成和染料合成等。此外,它还可用作中间体和试剂,在化学研究领域也有一定的应用。
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.












![(3S,4aS,8aS)-2-[(2R,3S)-3-Amino-2-hydroxy-4-phenylbutyl]-N-(2-methyl-2-propanyl)decahydro-3-isoquinolinecarboxamide structure (3S,4aS,8aS)-2-[(2R,3S)-3-Amino-2-hydroxy-4-phenylbutyl]-N-(2-methyl-2-propanyl)decahydro-3-isoquinolinecarboxamide structure](https://cnstatic.chemtradehub.com/structs/136/136522-17-3-4d77.webp)

