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Achieving Chemical Accuracy in Cyclodextrin Host–Guest Binding via Integrative Atomistic Modelling [PDF]

Advanced Science
Cyclodextrins are amphiphilic macromolecular containers that are particularly valuable in applications ranging from biomedicine to environmental science.
Xiaohui Wang, Linqiong Qiu, Hongyu Wang, Wenting Tang, Jiayang Leng, John Z. H. Zhang, Piero Procacci, Zhaoxi Sun   +7 more
doaj   +2 more sources

Vibrational spectroscopic and quantum theoretical study of host-guest interactions in clathrates: I. Hofmann type clathrates [PDF]

Journal of the Serbian Chemical Society, 2000
Hofmann type clatharates are host-guest compounds with the general formula M(NH3)2M'(CN)4·2G, in which M(NH3)2M'(CN)4 is the host lattice and G is benzene, the guest molecule.
VLADIMIR M. PETRUSEVSKI, LJUPCO PEJOV, LILJANA ANDREEVA, BILJANA MINCEVA-SUKAROVA   +3 more
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Mechanism of the improvement of the energy of host–guest explosives by incorporation of small guest molecules: HNO3 and H2O2 promoted C–N bond cleavage of the ring of ICM-102

Scientific Reports, 2021
Host–guest materials exhibit great potential applications as an insensitive high-energy–density explosive and low characteristic signal solid propellant.
Yiwen Xiao, Lang Chen, Kun Yang, Deshen Geng, Jianying Lu, Junying Wu   +5 more
doaj   +1 more source

Molecular principles of recruitment and dynamics of guest proteins in liquid droplets

Scientific Reports, 2021
Despite the continuous discovery of host and guest proteins in membraneless organelles, complex host–guest interactions hinder the understanding of the molecular grammar governing liquid–liquid phase separation.
Kiyoto Kamagata, Nanako Iwaki, Milan Kumar Hazra, Saori Kanbayashi, Trishit Banerjee, Rika Chiba, Seiji Sakomoto, Virginie Gaudon, Bertrand Castaing, Hiroto Takahashi, Michiko Kimura, Hiroyuki Oikawa, Satoshi Takahashi, Yaakov Levy   +13 more
doaj   +1 more source

Influence of β-Cyclodextrin Methylation on Host-Guest Complex Stability: A Theoretical Study of Intra- and Intermolecular Interactions as Well as Host Dimer Formation

Molecules, 2023
Understanding the non-covalent interactions in host-guest complexes is crucial to their stability, design and applications. Here, we use density functional theory to compare the ability of β-cyclodextrin (β-CD) and heptakis(2,6-di-O-methyl)-β ...
Niklas Geue, Jackson J. Alcázar, Paola R. Campodónico   +2 more
doaj   +1 more source

Anti-Kasha triplet energy transfer and excitation wavelength dependent persistent luminescence from host-guest doping systems

Nature Communications, 2023
Anti-Kasha’s process in organic luminogens has attracted many attentions since its discovery. However, only limited examples of anti-Kasha’s rule have been reported and anti-Kasha triplet energy transfer (ET) is even less-touched.
Weiwei Xie, Wenbin Huang, Jietai Li, Zikai He, Guangxi Huang, Bing Shi Li, Ben Zhong Tang   +6 more
doaj   +1 more source

Structure-dependent recruitment and diffusion of guest proteins in liquid droplets of FUS

Scientific Reports, 2022
Liquid droplets of a host protein, formed by liquid–liquid phase separation, recruit guest proteins and provide functional fields. Recruitment into p53 droplets is similar between disordered and folded guest proteins, whereas the diffusion of guest ...
Kiyoto Kamagata, Nanako Iwaki, Saori Kanbayashi, Trishit Banerjee, Rika Chiba, Virginie Gaudon, Bertrand Castaing, Seiji Sakomoto   +7 more
doaj   +1 more source

Highly Efficient Heavy Atom Free Room Temperature Phosphorescence by Host-Guest Doping

Frontiers in Chemistry, 2021
Recently, there has been remarkable progress of the host-guest doped pure organic room-temperature phosphorescence (RTP) materials. However, it remains a great challenge to develop highly efficient host-guest doping systems.
Jinzhu Cao, Jinzhu Cao, Meng Zhang, Manjeet Singh, Zhongfu An, Lingfei Ji, Huifang Shi, Yijian Jiang   +7 more
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Theoretical Studies on the Role of Guest in α-CL-20/Guest Crystals

Molecules, 2022
The contradiction between energy and safety of explosives is better balanced by the host–guest inclusion strategy. To deeply analyze the role of small guest molecules in the host–guest system, we first investigated the intermolecular contacts of host and
Mingming Zhou, Caichao Ye, Dong Xiang
doaj   +1 more source

Synthesis and Guest-Binding Properties of pH/Reduction Dual-Responsive Cyclophane Dimer

Molecules, 2021
A water-soluble cyclophane dimer having two disulfide groups as a reduction-responsive cleavable bond as well as several acidic and basic functional groups as a pH-responsive ionizable group 1 was successfully synthesized.
Osamu Hayashida, Yudai Tanaka, Takaaki Miyazaki   +2 more
doaj   +1 more source