scholarly journals Secondary Electrostatic Interaction Model Revised: Prediction Comes Mainly from Measuring Charge Accumulation in Hydrogen-Bonded Monomers

2019 ◽  
Vol 141 (12) ◽  
pp. 4878-4885 ◽  
Author(s):  
Stephanie C. C. van der Lubbe ◽  
Francesco Zaccaria ◽  
Xiaobo Sun ◽  
Célia Fonseca Guerra
Keyword(s):  
Electrostatic Interaction ◽  
Interaction Model ◽  
Charge Accumulation ◽  
Hydrogen Bonded

Rapid evaluation of the interaction energies for carbohydrate-containing hydrogen-bonded complexes via the polarizable dipole–dipole interaction model combined with NBO or AM1 charge

RSC Advances ◽  
2015 ◽  
Vol 5 (9) ◽  
pp. 6452-6461 ◽  
Author(s):  
Jiao-Jiao Hao ◽  
Chang-Sheng Wang
Keyword(s):  
Hydrogen Bond ◽  
Interaction Model ◽  
Dipole Interaction ◽  
Rapid Evaluation ◽  
Interaction Energies ◽  
Bonded Complexes ◽  
Hydrogen Bonded

The polarizable dipole–dipole interaction model has been developed to rapidly and accurately estimate the hydrogen bond distances and interaction energies for carbohydrate-containing hydrogen-bonded complexes.

The nature of the bond-length change upon molecule complexation

2010 ◽  
Vol 75 (3) ◽  
pp. 243-256 ◽  
Author(s):  
Weizhou Wang ◽  
Yu Zhang ◽  
Baoming Ji
Keyword(s):  
Charge Transfer ◽  
Complex Formation ◽  
Bond Length ◽  
Electrostatic Interaction ◽  
Length Change ◽  
Attractive Interaction ◽  
Charge Transfer Interaction ◽  
The Difference ◽  
Hydrogen Bonded

The nature of the bond-length change upon molecule complexation has been investigated at the MP2/aug-cc-pVTZ level of theory. Our results have clearly shown that the X–Y bond-length change upon complex formation is determined mainly by the electrostatic attractive interaction and the charge-transfer interaction. In the case of strongly polar bond, the electrostatic interaction always causes bond elongation while in the case of weakly polar bond it causes bond contraction. The charge-transfer interaction generally results in the X–Y bond elongation; either it is a more polar bond or it is a less polar bond. Employing this simple “electrostatic interaction plus charge-transfer interaction” explanation, we explained and predicted many interesting phenomena related to the bond-length change upon molecule complexation. In addition, the difference between the origin of the bond-length change upon hydrogen-bonded complex formation and the origin of the bond-length change upon halogen-bonded complex formation was also discussed.

scholarly journals Defect Structure of Co2+ Center in α-LiIO3 Crystal

2000 ◽  
Vol 55 (9-10) ◽  
pp. 828-832 ◽  
Keyword(s):  
Electrostatic Interaction ◽  
Configuration Interaction ◽  
Defect Structure ◽  
Structural Parameters ◽  
Interaction Model ◽  
Optical Spectra ◽  
Cluster Approach ◽  
Displacement Direction

Abstract In this paper we establish the formulas of EPR g||, g⟂, for 3d7 ions in trigonal octahedral crystals from a cluster approach. In these formulas, the contributions from configuration interaction-and covalency-effects are considered. The parameters related to both effects can be determined from the optical spectra and the structural parameters of the studied crystal. With these formulas, the defect structure of a Co2+ center in α-LiIO3 crystal is studied. It is found that, to reach good fits between the calculated and observed g||, g⟂ , the O2_ ions between Co2+ and Li+ vacancy (VLi) should shift away from the VLi by about 0.49 Å. The displacement direction is consistent with those obtained for Cr3+ , Fe3+ , and Mn2+ centers in α-LiIO3 crystals as well as with the expectation based on the electrostatic interaction model.

scholarly journals Influence of Lipid Composition on Pediocin PA-1 Binding to Phospholipid Vesicles

1998 ◽  
Vol 64 (9) ◽  
pp. 3530-3532 ◽  
Author(s):  
Yuhuan Chen ◽  
Richard D. Ludescher ◽  
Thomas J. Montville
Keyword(s):  
Fatty Acid ◽  
Electrostatic Interaction ◽  
Lipid Content ◽  
Interaction Model ◽  
Lipid Vesicles ◽  
Phospholipid Vesicles ◽  
Binding Parameters ◽  
Lipid Concentration ◽  
Anionic Lipid ◽  
Lipid Interactions

ABSTRACT Pediocin PA-1 bound to anionic lipid vesicles with saturated or unsaturated fatty acid chains in a lipid concentration-dependent fashion. Little change in binding parameters was observed for zwitterionic lipid vesicles. Decreasing the anionic lipid content of the vesicles gave a higher relative dissociation constant for the peptide-lipid interactions and further supports the electrostatic interaction model of binding.

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