scholarly journals Cavitand Complexes in Aqueous Solution: Collaborative Experimental and Computational Studies of the Wetting, Assembly, and Function of Nanoscopic Bowls in Water

2021 ◽  
Vol 125 (13) ◽  
pp. 3253-3268
Author(s):  
Henry S. Ashbaugh ◽  
Bruce C. Gibb ◽  
Paolo Suating
Keyword(s):  
Aqueous Solution ◽  
Computational Studies ◽  
And Function

The nature of species derived from [Pt(bipy)2]2+ in aqueous solution: X-ray structural, mass spectral, NMR, and computational studies

Polyhedron ◽  
2013 ◽  
Vol 64 ◽  
pp. 238-246 ◽  
Author(s):  
Germán Cavigliasso ◽  
Robert Stranger ◽  
Warrick K.C. Lo ◽  
James D. Crowley ◽  
Allan G. Blackman
Keyword(s):  
Aqueous Solution ◽  
Computational Studies ◽  
X Ray ◽  
Mass Spectral ◽  
Structural Mass

scholarly journals Ion counting demonstrates a high electrostatic field generated by the nucleosome

eLife ◽  
2019 ◽  
Vol 8 ◽  
Author(s):  
Magdalena Gebala ◽  
Stephanie L Johnson ◽  
Geeta J Narlikar ◽  
Dan Herschlag
Keyword(s):  
Electrostatic Field ◽  
Nuclear Dna ◽  
Chromatin Organization ◽  
Computational Studies ◽  
Compaction Process ◽  
Histone Protein ◽  
Dna Compaction ◽  
Nucleosome Formation ◽  
And Function ◽  
Positively Charged

In eukaryotes, a first step towards the nuclear DNA compaction process is the formation of a nucleosome, which is comprised of negatively charged DNA wrapped around a positively charged histone protein octamer. Often, it is assumed that the complexation of the DNA into the nucleosome completely attenuates the DNA charge and hence the electrostatic field generated by the molecule. In contrast, theoretical and computational studies suggest that the nucleosome retains a strong, negative electrostatic field. Despite their fundamental implications for chromatin organization and function, these opposing views of nucleosome electrostatics have not been experimentally tested. Herein, we directly measure nucleosome electrostatics and find that while nucleosome formation reduces the complex charge by half, the nucleosome nevertheless maintains a strong negative electrostatic field. Our studies highlight the importance of considering the polyelectrolyte nature of the nucleosome and its impact on processes ranging from factor binding to DNA compaction.

Spectroscopic and computational studies of erythrosine food dye protonation in aqueous solution

2021 ◽  
pp. 110028
Author(s):  
Denys Snigur ◽  
Maksym Fizer ◽  
Alexander Chebotarev ◽  
Olena Lukianova ◽  
Olena Zhukovetska
Keyword(s):  
Aqueous Solution ◽  
Computational Studies ◽  
Food Dye

scholarly journals Computational studies for the structure and function of mRPE65

2007 ◽  
Vol 245 (2) ◽  
pp. 312-318 ◽  
Author(s):  
Hao Guo ◽  
Chong Zheng ◽  
Elizabeth R. Gaillard
Keyword(s):  
Structure And Function ◽  
Computational Studies ◽  
And Function

Computational Studies of the Aminolysis of Oxoesters and Thioesters in Aqueous Solution

2000 ◽  
Vol 2 (26) ◽  
pp. 4133-4136 ◽  
Author(s):  
Wei Yang ◽  
Dale G. Drueckhammer
Keyword(s):  
Aqueous Solution ◽  
Computational Studies
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