scholarly journals The specificity of thioredoxins and glutaredoxins is determined by electrostatic and geometric complementarity

2015 ◽  
Vol 6 (12) ◽  
pp. 7049-7058 ◽  
Author(s):  
Carsten Berndt ◽  
Jens-Dirk Schwenn ◽  
Christopher Horst Lillig
Keyword(s):  
Substrate Specificity ◽  
Electrostatic Interactions ◽  
Short Range ◽  
Redox Potentials

Specific long- and short-range electrostatic interactions and not redox potentials determine the substrate specificity of Trx family proteins.

scholarly journals Polarizable embedding for simulating redox potentials of biomolecules

2019 ◽  
Vol 21 (22) ◽  
pp. 11642-11650 ◽  
Author(s):  
Ruslan N. Tazhigulov ◽  
Pradeep Kumar Gurunathan ◽  
Yongbin Kim ◽  
Lyudmila V. Slipchenko ◽  
Ksenia B. Bravaya
Keyword(s):  
Long Range ◽  
Electrostatic Interactions ◽  
Theoretical Description ◽  
Biological Macromolecules ◽  
Classical Approach ◽  
Redox Potentials ◽  
Computational Protocol ◽  
Polarizable Embedding

We present a computational protocol exploiting polarizable embedding hybrid quantum-classical approach and resulting in accurate estimates of redox potentials of biological macromolecules. A special attention is paid to fundamental aspects of the theoretical description such as the effects of environment polarization and of the long-range electrostatic interactions on the computed energetic parameters.

scholarly journals Dynamic Equilibria of Short-Range Electrostatic Interactions at Molecular Interfaces of Protein–DNA Complexes

2015 ◽  
Vol 6 (14) ◽  
pp. 2733-2737 ◽  
Author(s):  
Chuanying Chen ◽  
Alexandre Esadze ◽  
Levani Zandarashvili ◽  
Dan Nguyen ◽  
B. Montgomery Pettitt ◽  
...  
Keyword(s):  
Electrostatic Interactions ◽  
Short Range ◽  
Dna Complexes ◽  
Dynamic Equilibria

Long- and Short-Range Electrostatic Interactions Affect the Rheology of Highly Concentrated Antibody Solutions

2009 ◽  
Vol 26 (12) ◽  
pp. 2607-2618 ◽  
Author(s):  
Ravi Chari ◽  
Kavita Jerath ◽  
Advait V. Badkar ◽  
Devendra S. Kalonia
Keyword(s):  
Electrostatic Interactions ◽  
Short Range

On the chemical consequences of long-range interactions in chiral systems

1975 ◽  
Vol 28 (6) ◽  
pp. 1161 ◽  
Author(s):  
PE Schipper
Keyword(s):  
Long Range ◽  
Electrostatic Interactions ◽  
Intermolecular Forces ◽  
Statistical Thermodynamic ◽  
Thermodynamic Quantities ◽  
Redox Potentials ◽  
Chiral Molecules ◽  
Long Range Interactions ◽  
Three Stages ◽  
Chiral Systems

The chemical manifestations of discrimination in long-range (non- contact) interactions of chiral molecules are analysed in three stages. A simple thermodynamic model is used to establish a method of presenting experimental data (such as differences in racemization rates, solubilities and redox potentials of pure enantiomers in non- associating chiral media) in terms of well defined thermodynamic discriminations. The thermodynamic quantities are then related directly to discriminations in intermolecular interactions through a statistical thermodynamic treatment. Estimates of the discrimination in intermolecular forces from experimental thermodynamic data suggest that only electrostatic interactions are sufficiently large to account for the experimentally observed values of the discrimination.

Contrast inversion in nc-AFM on Si(111)7×7 due to short-range electrostatic interactions

2001 ◽  
Vol 72 (S1) ◽  
pp. S19-S22 ◽  
Author(s):  
M. Guggisberg ◽  
O. Pfeiffer ◽  
S. Schär ◽  
V. Barwich ◽  
M. Bammerlin ◽  
...  
Keyword(s):  
Electrostatic Interactions ◽  
Short Range ◽  
Contrast Inversion

scholarly journals Steric “attraction”: not by dispersion alone

2018 ◽  
Vol 14 ◽  
pp. 1482-1490 ◽  
Author(s):  
Ganna Gryn’ova ◽  
Clémence Corminboeuf
Keyword(s):  
Structure Prediction ◽  
Electrostatic Interactions ◽  
Short Range ◽  
Organic Molecules ◽  
Crystal Structure Prediction ◽  
Range Effect ◽  
Electrostatic Stabilization ◽  
Non Covalent Interactions ◽  
London Dispersion ◽  
Covalent Interactions

Non-covalent interactions between neutral, sterically hindered organic molecules generally involve a strong stabilizing contribution from dispersion forces that in many systems turns the ‘steric repulsion’ into a ‘steric attraction’. In addition to London dispersion, such systems benefit from electrostatic stabilization, which arises from a short-range effect of charge penetration and gets bigger with increasing steric bulk. In the present work, we quantify this contribution for a diverse set of molecular cores, ranging from unsubstituted benzene and cyclohexane to their derivatives carrying tert-butyl, phenyl, cyclohexyl and adamantyl substituents. While the importance of electrostatic interactions in the dimers of sp2-rich (e.g., π-conjugated) cores is well appreciated, less polarizable assemblies of sp3-rich systems with multiple short-range CH···HC contacts between the bulky cyclohexyl and adamantyl moieties are also significantly influenced by electrostatics. Charge penetration is drastically larger in absolute terms for the sp2-rich cores, but still has a non-negligible effect on the sp3-rich dimers, investigated herein, both in terms of their energetics and equilibrium interaction distances. These results emphasize the importance of this electrostatic effect, which has so far been less recognized in aliphatic systems compared to London dispersion, and are therefore likely to have implications for the development of force fields and methods for crystal structure prediction.

Short range electrostatic interactions in dielectric media

1975 ◽  
Vol 63 (4) ◽  
pp. 1367-1379 ◽  
Author(s):  
Frank P. Buff ◽  
Narendra S. Goel ◽  
John R. Clay
Keyword(s):  
Electrostatic Interactions ◽  
Short Range ◽  
Dielectric Media
Sign in / Sign up

Export Citation Format

Share Document