ChemInform Abstract: The Strategic Use of Supramolecular pKa Shifts to Enhance the Bioavailability of Drugs

ChemInform ◽  
2012 ◽  
Vol 43 (44) ◽  
pp. no-no
Author(s):  
Indrajit Ghosh ◽  
Werner M. Nau
Keyword(s):  
Pka Shifts

Computational Study on the pKa Shifts in Proline Induced by Hydrogen-Bond-Donating Cocatalysts

2014 ◽  
Vol 79 (3) ◽  
pp. 1166-1173 ◽  
Author(s):  
Xiao-Song Xue ◽  
Chen Yang ◽  
Xin Li ◽  
Jin-Pei Cheng
Keyword(s):  
Hydrogen Bond ◽  
Computational Study ◽  
Pka Shifts

Nanometric design of extraordinary hydrophobic-induced pKa shifts for aspartic acid: Relevance to protein mechanisms

Biopolymers ◽  
1994 ◽  
Vol 34 (7) ◽  
pp. 889-896 ◽  
Author(s):  
Dan W. Urry ◽  
D. Channe Gowda ◽  
Shaoqing Peng ◽  
Timothy M. Parker ◽  
Naijie Jing ◽  
...  
Keyword(s):  
Aspartic Acid ◽  
Pka Shifts

A coumarin-based fluorescent PET sensor utilizing supramolecular pKa shifts

2011 ◽  
Vol 52 (41) ◽  
pp. 5249-5254 ◽  
Author(s):  
Na’il Saleh ◽  
Yaseen A. Al-Soud ◽  
Leena Al-Kaabi ◽  
Indrajit Ghosh ◽  
Werner M. Nau
Keyword(s):  
Pka Shifts

Rationalising pKa shifts in Bacillus circulans xylanase with computational studies

2016 ◽  
Vol 18 (44) ◽  
pp. 30305-30312 ◽  
Author(s):  
Kela Xiao ◽  
Haibo Yu
Keyword(s):  
Molecular Mechanism ◽  
Computational Methods ◽  
Bacillus Circulans ◽  
Computational Studies ◽  
Wild Type ◽  
Pka Shifts ◽  
Bacillus Circulans Xylanase ◽  
Key Residues

Molecular mechanism for pKa shifts for the key residues in wild-type and mutants of BcX based on three different computational methods.

scholarly journals Theoretical analysis of pKa shifts of bacteriorhodopsin using linear scale molecular orbital method

2000 ◽  
Vol 40 (supplement) ◽  
pp. S39
Author(s):  
N. Kamiya ◽  
K. Ohno ◽  
S. Nakajima ◽  
Y. Inoue ◽  
M. Sakurai
Keyword(s):  
Theoretical Analysis ◽  
Molecular Orbital ◽  
Orbital Method ◽  
Molecular Orbital Method ◽  
Linear Scale ◽  
Pka Shifts
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