Failures of Embedded Cluster Models For pKa Shifts Dominated by Electrostatic Effects

2018 ◽  
pp. 251-263
Author(s):  
Ahmed A. K. Mohammed ◽  
Steven K. Burger ◽  
Paul W. Ayers
Keyword(s):  
Cluster Models ◽  
Electrostatic Effects ◽  
Pka Shifts

Long-range electrostatic effects in biomolecular simulations

1997 ◽  
Vol 94 ◽  
pp. 1346-1364 ◽  
Author(s):  
TA Darden ◽  
A Toukmaji ◽  
LG Pedersen
Keyword(s):  
Long Range ◽  
Electrostatic Effects ◽  
Biomolecular Simulations

Human Orosomucoid: Dissociation of Tyrosines in the Systems Water-Low Aliphatic Alcohol

1997 ◽  
Vol 62 (10) ◽  
pp. 1533-1543
Author(s):  
Vladimír Karpenko ◽  
Jana Horálková ◽  
Milan Kodíček
Keyword(s):  
Human Serum ◽  
Systems Analysis ◽  
Titration Curve ◽  
Relative Permittivity ◽  
Structural Changes ◽  
Aliphatic Alcohol ◽  
Mixed Media ◽  
Spectrophotometric Titration ◽  
Electrostatic Effects

The influence of methanol, ethanol, propan-1-ol, and propan-2-ol on the dissociation of tyrosines of human serum orosomucoid (acid α1-glycoprotein) was studied. The content of alcohols was chosen so that their solutions had the same value of the relative permittivity. Then, the contribution of electrostatic effects was equal in all cases and the observed differences between aqueous and alcoholic solutions reflected other, nonelectrostatic effects in the studied systems. Analysis of the spectrophotometric titration curve revealed three kinds of tyrosine groups (n1, n2, n3), but only the values pK1 and pK2 could be calculated. The observed differences of pK values in aqueous and mixed media are discussed and compared with the structural changes of the orosomucoid molecule.

scholarly journals Using internal electrostatic fields to manipulate the valence manifolds of copper complexes

2021 ◽  
Author(s):  
Alexander B. Weberg ◽  
Samuel P. McCollom ◽  
Laura M. Thierer ◽  
Michael R. Gau ◽  
Patrick J. Carroll ◽  
...  
Keyword(s):  
Coordination Sphere ◽  
Copper Complexes ◽  
Photophysical Properties ◽  
Redox Potentials ◽  
Electrostatic Effects ◽  
Electrostatic Fields ◽  
Secondary Coordination Sphere

Secondary coordination sphere electrostatic effects tune the valence manifolds of copper centers, impacting molecular geometries, photophysical properties, and redox potentials.

scholarly journals Catalytic mechanism of the colistin resistance protein MCR-1

2021 ◽  
Author(s):  
Reynier Suardíaz ◽  
Emily Lythell ◽  
Philip Hinchliffe ◽  
Marc van der Kamp ◽  
James Spencer ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Antimicrobial Resistance ◽  
Dft Calculations ◽  
Catalytic Reaction ◽  
Catalytic Mechanism ◽  
Cluster Models ◽  
Colistin Resistance ◽  
Resistance Protein ◽  
Catalytic Reaction Mechanism

Elucidation of the catalytic reaction mechanism of MCR-1 enzyme, responsible for the antimicrobial resistance to colistin, using DFT calculations on cluster models.

scholarly journals Optical Forces at the Nanoscale: Size and Electrostatic Effects

Nano Letters ◽  
2017 ◽  
Vol 18 (1) ◽  
pp. 602-609 ◽  
Author(s):  
Paloma Rodríguez-Sevilla ◽  
Katarzyna Prorok ◽  
Artur Bednarkiewicz ◽  
Manuel I. Marqués ◽  
Antonio García-Martín ◽  
...  
Keyword(s):  
Optical Forces ◽  
Electrostatic Effects
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