Role of hydrogen bonding in the formation of glasses by small molecules: a triazine case study

2009 ◽  
Vol 19 (18) ◽  
pp. 2747 ◽  
Author(s):  
Ruiyao Wang ◽  
Christian Pellerin ◽  
Olivier Lebel
Keyword(s):  
Hydrogen Bonding ◽  
Small Molecules

scholarly journals Cross-Talk between Overlap Interactions in Biomolecules: A Case Study of the β-Turn Motif

Molecules ◽  
2021 ◽  
Vol 26 (6) ◽  
pp. 1533
Author(s):  
Jayashree Nagesh
Keyword(s):  
Small Molecules ◽  
Polypeptide Chain ◽  
Noncovalent Interactions ◽  
Side Chain ◽  
Interaction Energies ◽  
Structural Element ◽  
Comprehensive Picture ◽  
Conformation Stability

Noncovalent interactions play a pivotal role in regulating protein conformation, stability and dynamics. Among the quantum mechanical (QM) overlap-based noncovalent interactions, n→π* is the best understood with studies ranging from small molecules to β-turns of model proteins such as GB1. However, these investigations do not explore the interplay between multiple overlap interactions in contributing to local structure and stability. In this work, we identify and characterize all noncovalent overlap interactions in the β-turn, an important secondary structural element that facilitates the folding of a polypeptide chain. Invoking a QM framework of natural bond orbitals, we demonstrate the role of several additional interactions such as n→σ* and π→π* that are energetically comparable to or larger than n→π*. We find that these interactions are sensitive to changes in the side chain of the residues in the β-turn of GB1, suggesting that the n→π* may not be the only component in dictating β-turn conformation and stability. Furthermore, a database search of n→σ* and π→π* in the PDB reveals that they are prevalent in most proteins and have significant interaction energies (∼1 kcal/mol). This indicates that all overlap interactions must be taken into account to obtain a comprehensive picture of their contributions to protein structure and energetics. Lastly, based on the extent of QM overlaps and interaction energies, we propose geometric criteria using which these additional interactions can be efficiently tracked in broad database searches.

Role of hydrogen bonding in cocrystals and coamorphous solids: indapamide as a case study

CrystEngComm ◽  
2019 ◽  
Vol 21 (13) ◽  
pp. 2043-2048 ◽  
Author(s):  
Suryanarayana Allu ◽  
Kuthuru Suresh ◽  
Geetha Bolla ◽  
M. K. Chaitanya Mannava ◽  
Ashwini Nangia
Keyword(s):  
Hydrogen Bonding ◽  
High Solubility ◽  
Binary Compounds

Crystalline and amorphous stable binary compounds of indapamide for high solubility and permeability.

The role of multiplicity in a cult: A case study

1987 ◽  
Author(s):  
William A. Worrall ◽  
Ann W. Stockman

Endangered Butterflies and their Non-Native Host Plants: Examining Shifting Values of Belonging in Restoration

2019 ◽  
Vol 3 (1) ◽  
pp. 1-9
Author(s):  
Robert M. Anderson ◽  
Amy M. Lambert
Keyword(s):  
Ecological Restoration ◽  
Native Species ◽  
Puget Sound ◽  
A Value ◽  
The Social ◽  
Remote Island ◽  
Scientific Truth ◽  
Native Host

The island marble butterfly (Euchloe ausonides insulanus), thought to be extinct throughout the 20th century until re-discovered on a single remote island in Puget Sound in 1998, has become the focus of a concerted protection effort to prevent its extinction. However, efforts to “restore” island marble habitat conflict with efforts to “restore” the prairie ecosystem where it lives, because of the butterfly’s use of a non-native “weedy” host plant. Through a case study of the island marble project, we examine the practice of ecological restoration as the enactment of particular norms that define which species are understood to belong in the place being restored. We contextualize this case study within ongoing debates over the value of “native” species, indicative of deep-seated uncertainties and anxieties about the role of human intervention to alter or manage landscapes and ecosystems, in the time commonly described as the “Anthropocene.” We interpret the question of “what plants and animals belong in a particular place?” as not a question of scientific truth, but a value-laden construct of environmental management in practice, and we argue for deeper reflexivity on the part of environmental scientists and managers about the social values that inform ecological restoration.

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