The synergy of experimental and computational approaches for visualizing glycoprotein dynamics: Exploring order within the apparent disorder of glycan conformational ensembles DOI Creative Commons
Koichi Kato, Saeko Yanaka, Takumi Yamaguchi

et al.

Current Opinion in Structural Biology, Journal Year: 2025, Volume and Issue: 92, P. 103049 - 103049

Published: April 29, 2025

Understanding the dynamic behavior of glycoproteins is crucial for deciphering their biological roles. This review explores synergistic use experimental and computational methods to address this complex challenge. Glycans, with inherent flexibility structural diversity, pose significant obstacles traditional analysis. Innovative techniques offer valuable snapshots glycan conformations, but often lack context a physiological environment. Computational simulations provide atomic-level detail explore full range motions, require extensive resources validation. Integrating these approaches, by using data refine validate models, essential accurately capturing interplay between glycans proteins. combined strategy promises unlock deeper understanding glycoprotein function inform design novel therapeutics.

Language: Английский

The Influence of Homoring Competition Effect of Substituents on the Nonclassical Hydrogen Bonding Properties in Diarylnitroketone DOI Open Access
Hua Luo, Chao‐Tun Cao, Chenzhong Cao

et al.

Journal of Physical Organic Chemistry, Journal Year: 2025, Volume and Issue: 38(5)

Published: March 24, 2025

ABSTRACT Nonclassical hydrogen bond (NCHB) as a weak interaction force not only plays an important role in organic conversion and catalysis but also has significant implications for understanding predicting the properties of compounds. At present, influence homoring competition effect substituents on intramolecular NCHB been studied. In this work, 51 diphenylnitroketone XArCH=N(O)ArY (XPNY) compounds containing different were chosen model molecules, energy ( E HB ) CH⋯O aromaticity quasi‐aromatic ring (PDI Q computed, chemical shifts δ H(CH⋯O) 1 H NMR collected or measured. This work focuses analyzing XPNY explored shift value . The results show that (1) values are abnormally large, 14.15–15.51 kJ/mol, lower than 16.74 which is consistent with characteristics NCHB. Therefore, it can be considered bonds XPNY. (2) substituent X compound exhibits effect. (3) main factor affecting affects along paths. study help impact effects depth.

Language: Английский

Citations

0
Substituent position effects on blue light emission of organophosphonium organic compounds for potential OLED applications DOI

Rui‐Xuan Qian,

Meng Cui, Jian Lü

et al.

Inorganic Chemistry Communications, Journal Year: 2025, Volume and Issue: unknown, P. 114526 - 114526

Published: April 1, 2025

Language: Английский

Citations

0
The synergy of experimental and computational approaches for visualizing glycoprotein dynamics: Exploring order within the apparent disorder of glycan conformational ensembles DOI Creative Commons
Koichi Kato, Saeko Yanaka, Takumi Yamaguchi

et al.

Current Opinion in Structural Biology, Journal Year: 2025, Volume and Issue: 92, P. 103049 - 103049

Published: April 29, 2025

Understanding the dynamic behavior of glycoproteins is crucial for deciphering their biological roles. This review explores synergistic use experimental and computational methods to address this complex challenge. Glycans, with inherent flexibility structural diversity, pose significant obstacles traditional analysis. Innovative techniques offer valuable snapshots glycan conformations, but often lack context a physiological environment. Computational simulations provide atomic-level detail explore full range motions, require extensive resources validation. Integrating these approaches, by using data refine validate models, essential accurately capturing interplay between glycans proteins. combined strategy promises unlock deeper understanding glycoprotein function inform design novel therapeutics.

Language: Английский

Citations

0