The Role of the Electrostatic Potential in Modeling Hydrogen Bonding and Other Non-Covalent Interactions

1981 ◽  
pp. 243-255 ◽  
Author(s):  
Peter A. Kollman
Keyword(s):  
Hydrogen Bonding ◽  
Electrostatic Potential ◽  
Non Covalent Interactions ◽  
Covalent Interactions

Computational insight into the cooperative role of non-covalent interactions in the aza-Henry reaction catalyzed by quinine derivatives: mechanism and enantioselectivity

2016 ◽  
Vol 14 (40) ◽  
pp. 9588-9597 ◽  
Author(s):  
Yunsheng Xue ◽  
Yuhui Wang ◽  
Zhongyan Cao ◽  
Jian Zhou ◽  
Zhao-Xu Chen
Keyword(s):  
Hydrogen Bonding ◽  
Dft Calculations ◽  
Ion Pair ◽  
Henry Reaction ◽  
Brönsted Acid ◽  
Non Covalent Interactions ◽  
Dual Activation ◽  
Covalent Interactions ◽  
Insight Into

DFT calculations reveal the viability of the two possible ion pair-hydrogen bonding and Brønsted acid-hydrogen bonding dual activation modes.

Role of non-covalent interactions in the supramolecular architectures of mercury(ii) diphenyldithiophosphates: An experimental and theoretical investigation

2021 ◽  
Vol 45 (4) ◽  
pp. 2249-2263
Author(s):  
Pretam Kumar ◽  
Snehasis Banerjee ◽  
Anu Radha ◽  
Tahira Firdoos ◽  
Subash Chandra Sahoo ◽  
...  
Keyword(s):  
Theoretical Investigation ◽  
Supramolecular Organization ◽  
Π Interactions ◽  
Supramolecular Architectures ◽  
Non Covalent Interactions ◽  
Covalent Interactions

The H-bond, spodium bond and CH⋯π interactions playing an important role in the supramolecular organization of two mercury(ii) diphenyldithiophosphate complexes have been discussed.

The important role of non-covalent interactions for the vibrational circular dichroism of lactic acid in aqueous solution

2021 ◽  
Author(s):  
Sascha Jähnigen ◽  
Daniel Sebastiani ◽  
Rodolphe Vuilleumier
Keyword(s):  
Lactic Acid ◽  
Circular Dichroism ◽  
Computational Study ◽  
Bulk Water ◽  
Vibrational Circular Dichroism ◽  
Ab Initio Molecular Dynamics ◽  
Non Covalent Interactions ◽  
Circular Dichroïsm ◽  
Covalent Interactions

We present a computational study of vibrational circular dichroism (VCD) in solutions of (S)-lactic acid, relying on ab initio molecular dynamics (AIMD) and full solvation with bulk water. We discuss...

scholarly journals The role of non-covalent interactions on CO bulk oxidation on Pt single crystal electrodes in alkaline electrolytes

2015 ◽  
Vol 152 ◽  
pp. 38-43 ◽  
Author(s):  
Kensaku Kodama ◽  
Yu Morimoto ◽  
Dusan S. Strmcnik ◽  
Nenad M. Markovic
Keyword(s):  
Single Crystal ◽  
Alkaline Electrolytes ◽  
Non Covalent Interactions ◽  
Covalent Interactions

scholarly journals Binding From both sides: TolR and full-length OmpA bind and maintain the local structure of the E. coli cell wall

2018 ◽  
Author(s):  
Alister T. Boags ◽  
Firdaus Samsudin ◽  
Syma Khalid
Keyword(s):  
Cell Wall ◽  
Electrostatic Interactions ◽  
Cell Envelope ◽  
Binding Domain ◽  
Gram Negative Bacteria ◽  
Inner Membrane ◽  
E Coli ◽  
Non Covalent Interactions ◽  
Covalent Interactions

SUMMARYWe present a molecular modeling and simulation study of the of the E. coli cell envelope, with a particular focus on the role of TolR, a native protein of the E. coli inner membrane in interactions with the cell wall. TolR has been proposed to bind to peptidoglycan, but the only structure of this protein thus far is in a conformation in which the putative peptidoglycan binding domain is not accessible. We show that a model of the extended conformation of the protein in which this domain is exposed, binds peptidoglycan largely through electrostatic interactions. We show that non-covalent interactions of TolR and OmpA with the cell wall, from the inner membrane and outer membrane sides respectively, maintain the position of the cell wall even in the absence of Braun’s lipoprotein. When OmpA is truncated to remove the peptidoglycan binding domain, TolR is able to pull the cell wall down towards the inner membrane. The charged residues that mediate the cell-wall interactions of TolR in our simulations, are conserved across a number of species of Gram-negative bacteria.

scholarly journals Studying physisorption processes and molecular friction of cycloparaphenylene molecules on graphene nano-sized flakes: role of π⋯π and CH⋯π interactions

2017 ◽  
Vol 2 (3) ◽  
pp. 253-262 ◽  
Author(s):  
A. Pérez-Guardiola ◽  
A. J. Pérez-Jiménez ◽  
J. C. Sancho-García
Keyword(s):  
Cost Effective ◽  
Π Interactions ◽  
Graphene Flakes ◽  
Non Covalent Interactions ◽  
Molecular Friction ◽  
Covalent Interactions

We theoretically study, by means of dispersion-corrected and cost-effective methods, the strength of non-covalent interactions between cyclic organic nanorings and nano-sized graphene flakes acting as substrates.

The role of architectural engineering in macromolecular self-assemblies via non-covalent interactions: A molecular LEGO approach

2020 ◽  
Vol 103 ◽  
pp. 101230 ◽  
Author(s):  
Zebin Su ◽  
Ruimeng Zhang ◽  
Xiao-Yun Yan ◽  
Qing-Yun Guo ◽  
Jiahao Huang ◽  
...  
Keyword(s):  
Architectural Engineering ◽  
Non Covalent Interactions ◽  
Covalent Interactions

Non-covalent interactions of hydrogen cyanide and acetonitrile with the quinoline radical cation via ionic hydrogen bonding

2020 ◽  
Vol 754 ◽  
pp. 137744
Author(s):  
Kyle A. Mason ◽  
Adam C. Pearcy ◽  
Ka Un Lao ◽  
Zachary A. Christensen ◽  
M. Samy El-Shall
Keyword(s):  
Hydrogen Bonding ◽  
Radical Cation ◽  
Hydrogen Cyanide ◽  
Non Covalent Interactions ◽  
Ionic Hydrogen Bonding ◽  
Covalent Interactions
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