Structural classification of the amide I sites of a β-hairpin with isotope label 2DIRspectroscopy
Literature Information
Santanu Roy, Thomas L. C. Jansen, Jasper Knoester
We present a theoretical study of the possibility to use isotope label two-dimensional infrared (2DIR) spectroscopy to obtain site specific structural information in trpzip2. This small β-hairpin peptide was designed as a model system for studying protein folding in β-sheet structures. In order to unravel the folding mechanism, the surroundings of local sites should be characterized, which in principle is possible by using 2DIR in combination with isotope labeling. This requires a classification that correlates local structures to two-dimensional spectra. To this end, we provide the first spectral simulation of the isotope label spectra of all the amide I sites in trpzip2. We find that the anti-diagonal width of the 2DIR peak associated with a labelled site is a good measure of solvent exposure and the key parameter to distinguish between solvent exposed and internal sites. The diagonal widths are not particularly sensitive to this, but they do reveal the presence of slowly interconverting turn structures.
Related Literature
Cu2ZnSnS4 monograin layer solar cells for flexible photovoltaic applications
Marit Kauk-Kuusik, Kristi Timmo, Maris Pilvet, Katri Muska, Mati Danilson, Jüri Krustok, Raavo Josepson, Valdek Mikli, Maarja Grossberg-Kuusk
DOI: 10.1039/D3TA04541B
Cathode interface materials based on perylene-diimide derivatives for thickness insensitivity and high fill factor heterojunction organic solar cells
Lei Li, Jie Xu, Wenli Luo, Ke Zhong, Xiaohong Zhao, Yu Hu, Zhongyi Yuan, Yiwang Chen
DOI: 10.1039/D3TA04833K
Strategies and tactics for the synthesis of lipid I and II and shortened analogues: functional building blocks of bacterial cell wall biosynthesis
Christina Braun, Lukas Martin Wingen, Dirk Menche
DOI: 10.1039/D3NP00018D
One-pot construction of highly functionalized 4H-chromenes using K-10 montmorillonite in aqueous medium
Mohd Yeshab Ansari, Sumedha Swarnkar
DOI: 10.1039/D3NJ04619B
Green synthesis of fluorescent carbon quantum dots from bagasse: inhibition of calcium sulphate scales
Fangming Yang, Duanzhi Li, Zhihao Chen, Wenzhong Yang
DOI: 10.1039/D3NJ05155B
Sulfonate compounds embraced from acid copper electroplating baths as innovative additives for alkaline Zn batteries
Katerina Bogomolov, Ekaterina Grishina
DOI: 10.1039/D3TA04612E
Development of highly sensitive/durable porous carbon nanotube–polydimethylsiloxane sponge electrode for wearable human motion monitoring sensor
Sung-Jun Lee, Yoon-Gyung Sung, Santhia Kesavan, Chang-Lae Kim
DOI: 10.1039/D3NJ04802K
Composite membranes based on polyvinyl alcohol and lamellar solids for water decontamination
Maria Bastianini, Michele Sisani, Annarita Petracci, Irene Di Guida, Riccardo Narducci
DOI: 10.1039/D3NJ04942F
You might also like
How should waste containing N-Methoxy-N-methyl-1,3-thiazole-5-carboxamide (CAS: 898825-89-3) be handled?
Waste containing N-Methoxy-N-methyl-1,3-thiazole-5-carboxamide (CAS: 898825-89-3...
How should N-(4-Biphenylyl)dibenzo[b,d]furan-4-amine (CAS: 1318338-47-4) be stored?
N-(4-Biphenylyl)dibenzo[b,d]furan-4-amine should be stored in a tightly sealed c...
What is the market or research trend for 3-Acetamido-5-amino-2,4,6-triiodobenzoic acid (CAS: 1713-07-1)?
The market for 3-Acetamido-5-amino-2,4,6-triiodobenzoic acid (CAS: 1713-07-1) is...
How should Benzyl 2-O-acetyl-3,4,6-tri-O-benzyl-beta-D-galactopyranoside (CAS: 61820-03-9) be stored?
Benzyl 2-O-acetyl-3,4,6-tri-O-benzyl-beta-D-galactopyranoside (CAS: 61820-03-9) ...
What regulatory guidelines apply to 2-Ethylpiperazine dihydrochloride (CAS: 438050-52-3)?
2-Ethylpiperazine dihydrochloride (CAS: 438050-52-3) is regulated under the Glob...
What regulatory guidelines apply to 1,1'-[1,3-Phenylenebis(methylene)]bis(3-methyl-1H-pyrrole-2,5-dione) (CAS: 119462-56-5)?
1,1'-[1,3-Phenylenebis(methylene)]bis(3-methyl-1H-pyrrole-2,5-dione) (CAS: 11946...
Are there alternatives to 5-Fluoro-2-(1-pyrrolidinyl)pyridine (CAS: 1287217-79-1) in synthesis?
Several alternatives can be used in the synthesis of 5-Fluoro-2-(1-pyrrolidinyl)...
What precautions should be taken when handling 1-((2R,3R,4R,5R)-5-((bis(4-methoxyphenyl)(phenyl)methoxy)methyl)-4-hydroxy-3-methoxytetrahydrofuran-2-yl)-5-methylpyrimidine-2,4(1H,3H)-dione (CAS: 153631-19-7)?
Proper personal protective equipment (PPE) must be worn when handling this compo...
What precautions should be taken when handling 6-Bromoimidazo[1,2-a]pyridin-8-amine (CAS: 676371-00-9)?
When handling 6-Bromoimidazo[1,2-a]pyridin-8-amine, it is important to wear appr...
Are there alternatives to (2S,4R)-4-(4-Nitrobenzyl)pyrrolidine-2-carboxylic acid hydrochloride (CAS: 1049740-22-8) in synthesis?
Alternatives to (2S,4R)-4-(4-Nitrobenzyl)pyrrolidine-2-carboxylic acid hydrochlo...
Source Journal
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.













