Efficient structural elucidation of microhydrated biomolecules through the interrogation of hydrogen bond networks
Literature Information
Yeonjoon Kim, Jaewook Kim, Kyung Yup Baek, Woo Youn Kim
Microhydration of biomolecules is an important structural factor associated with their biological processes. However, there is no general way to elucidate stable hydrated structures even for simple amino acids because of the high complexity of chemical space increasing rapidly with the number of water molecules. Here, we propose a very efficient computational method to selectively sample the most stable structures of microhydrated molecules. The key idea is to utilize the unique structural patterns of H-bond networks obtained from their energetic features, i.e. their tendency to form more H-bonds. As a proof of concept, we could identify the new global minima of glycine·10(H2O) and for the first time, we found the minimum number of water molecules required to stabilize the zwitterionic form of tyrosine. Furthermore, the most stable structures of hydrated glycine and tyrosine indeed had common features, which were consistent with the X-ray data of proteins in water.
Related Literature
Palladium-catalyzed asymmetric annulation between aryl iodides and racemic epoxides using a chiral norbornene cocatalyst
Renhe Li, Guangbin Dong
DOI: 10.1039/C8QO00808F
Lewis acid catalyst-steered divergent synthesis of functionalized vicinal amino alcohols and pyrroles from tertiary enamides
Xin-Ming Xu, Chuan-Hu Lei, Shuo Tong, Jieping Zhu, Mei-Xiang Wang
DOI: 10.1039/C8QO00839F
Base-promoted C–C bond cleavage for the synthesis of 2,3,4-trisubstituted pyrroles from N-propargyl β-enaminones
Bailu Ge, Weiwei Lv, Jia Yu, Shangyun Xiao, Guolin Cheng
DOI: 10.1039/C8QO00801A
Metal catalyzed cross-coupling of aryl and benzyl methyl sulfides: nickel catalyzed Caryl–Csp3 and Csp3–Csp3 bond formations
Matthias Leiendecker, Adisak Chatupheeraphat, Magnus Rueping
DOI: 10.1039/C5QO00001G
Nickel catalyzed synthesis of 4,4′-bichromenes/4,4′-bithiochromenes and their Atropisomerism
Somasundaram Muthuramalingam, Jai Anand Garg, R. Karthick, Thomas Fox, Olivier Blacque, Saiganesh Ramanathan, Senthamaraikannan Kabilan, K. K. Balasubramanian
DOI: 10.1039/C8QO00820E
Cyanofluorination of vinyl ethers enabled by electron donor–acceptor complexes
Jia-Li Liu, Ze-Fan Zhu
DOI: 10.1039/C8QO01143E
A NaSO2CF3/NaBrO3-mediated bromotrifluoromethylation of enyne via free-radical cascade processes
Xiao-Jie Shang, Dong Liu, Zhong-Quan Liu
DOI: 10.1039/C8QO00847G
Pd/Gorlos-Phos-catalyzed cross-coupling between two different aryl chlorides in the presence of B2Pin2 and cytotoxicity studies of the products
Xinyu Duan, Pengbin Li, Guirong Zhu, Chunling Fu, Qin Chen, Xin Huang
DOI: 10.1039/C8QO00781K
You might also like
Is 2-(2-chloroacetamido)-3-phenylpropanoic acid (CAS: 7765-11-9) safe?
2-(2-Chloroacetamido)-3-phenylpropanoic acid (CAS: 7765-11-9) is generally consi...
Is 2-(Benzyloxy)-5-bromobenzoic acid (CAS: 62176-31-2) safe?
2-(Benzyloxy)-5-bromobenzoic acid can be handled safely if appropriate precautio...
What is (4-Methyl-1,2,5-oxadiazol-3-yl)methanamine hydrochloride (CAS: 1159825-48-5)?
(4-Methyl-1,2,5-oxadiazol-3-yl)methanamine hydrochloride is a chemical compound ...
What is 2-(5-Hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CAS: 917985-54-7)?
2-(5-Hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CAS: 917985-54...
Are there alternatives to 4-(8-Methyl-9H-1,3-dioxolo[4,5-h][2,3]benzodiazepin-5-yl)benzenamine (CAS: 102771-26-6) in synthesis?
While 4-(8-Methyl-9H-1,3-dioxolo[4,5-h][2,3]benzodiazepin-5-yl)benzenamine (CAS:...
What is the market or research trend for tert-butyl 3-hydroxy-4,5,7,8-tetrahydro-2H-pyrazolo[3,4-d]azepine-6-carboxylate (CAS: 851376-80-2)?
The market for tert-butyl 3-hydroxy-4,5,7,8-tetrahydro-2H-pyrazolo[3,4-d]azepine...
How should waste containing 3,5-Diamino-1H-pyrazole-4-carbonitrile (CAS: 6844-58-2) be handled?
Waste containing 3,5-Diamino-1H-pyrazole-4-carbonitrile (CAS: 6844-58-2) should ...
How is (6-Fluoro-3-pyridinyl)boronic acid (CAS: 351019-18-6) typically synthesized?
(6-Fluoro-3-pyridinyl)boronic acid can be synthesized through the reaction of 6-...
What industries use Dibenzyl carbonimidoylbiscarbamate (CAS: 10065-79-9)?
Dibenzyl carbonimidoylbiscarbamate (CAS: 10065-79-9) finds applications in vario...
What is the market or research trend for (beta,beta,2,3,4,5,6-~2~H_7_)Phenylalanine (CAS: 74228-83-4)?
The market for (beta,beta,2,3,4,5,6-~2~H_7_)Phenylalanine (CAS: 74228-83-4) is g...
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.













