Dataset Information

Stepwise crystallographic visualization of dynamic guest binding in a nanoporous framework.

ABSTRACT: Binding sites are at the heart of all host-guest systems, whether biological or chemical. When considering binding sites that form covalent bonds with the guest, we generally envision a single, highly specific binding motif. Through single-crystal X-ray crystallography, the dynamic binding of a guest that displays a variety of covalent binding motifs in a single site of adsorption is directly observed for the first time. The stepwise crystallographic visualization of the incorporation of I₂ within a porous MOF is presented, wherein the preferred binding motifs throughout the uptake process are identified. The guest I₂ molecules initially bind with terminal iodide atoms of the framework to form [I₄]^2- units. However, as the adsorption progresses, the I₂ molecules are observed to form less energetically favorable I₃^- groups with the same framework iodide atoms, thereby allowing for more guest molecules to be chemisorbed. At near saturation, even more binding motifs are observed in the same pores, including both physisorbed and chemisorbed guest molecules. Herein, we present the successful identification of a unique set of host-guest interactions which will drive the improvement of high capacity iodine capture materials.

SUBMITTER: Brunet G

PROVIDER: S-EPMC5465547 | biostudies-literature | 2017 Apr

REPOSITORIES: biostudies-literature

ACCESS DATA

Publications

Stepwise crystallographic visualization of dynamic guest binding in a nanoporous framework.

Brunet Gabriel G Safin Damir A DA Aghaji Mohammad Z MZ Robeyns Koen K Korobkov Ilia I Woo Tom K TK Murugesu Muralee M

Chemical science 20170213 4

Binding sites are at the heart of all host-guest systems, whether biological or chemical. When considering binding sites that form covalent bonds with the guest, we generally envision a single, highly specific binding motif. Through single-crystal X-ray crystallography, the dynamic binding of a guest that displays a variety of covalent binding motifs in a single site of adsorption is directly observed for the first time. The stepwise crystallographic visualization of the incorporation of I<sub>2 ...[more]

PMID: 28626553

Similar Datasets

Project description:BackgroundIn two-channel competitive genomic hybridization microarray experiments, the ratio of the two fluorescent signal intensities at each spot on the microarray is commonly used to infer the relative amounts of the test and reference sample DNA levels. This ratio may be influenced by systematic measurement effects from non-biological sources that can introduce biases in the estimated ratios. These biases should be removed before drawing conclusions about the relative levels of DNA. The performance of existing gene expression microarray normalization strategies has not been evaluated for removing systematic biases encountered in array-based comparative genomic hybridization (CGH), which aims to detect single copy gains and losses typically in samples with heterogeneous cell populations resulting in only slight shifts in signal ratios. The purpose of this work is to establish a framework for correcting the systematic sources of variation in high density CGH array images, while maintaining the true biological variations.ResultsAfter an investigation of the systematic variations in the data from two array CGH platforms, SMRT (Sub Mega base Resolution Tiling) BAC arrays and cDNA arrays of Pollack et al., we have developed a stepwise normalization framework integrating novel and existing normalization methods in order to reduce intensity, spatial, plate and background biases. We used stringent measures to quantify the performance of this stepwise normalization using data derived from 5 sets of experiments representing self-self hybridizations, replicated experiments, detection of single copy changes, array CGH experiments which mimic cell population heterogeneity, and array CGH experiments simulating different levels of gene amplifications and deletions. Our results demonstrate that the three-step normalization procedure provides significant improvement in the sensitivity of detection of single copy changes compared to conventional single step normalization approaches in both SMRT BAC array and cDNA array platforms.ConclusionThe proposed stepwise normalization framework preserves the minute copy number changes while removing the observed systematic biases.

Dataset Information

Stepwise crystallographic visualization of dynamic guest binding in a nanoporous framework.

Publications

Stepwise crystallographic visualization of dynamic guest binding in a nanoporous framework.

Similar Datasets

OmicsDI is part of the ELIXIR infrastructure

Tweets