Contributions of Long-Range Electrostatic Interactions to 4-Chlorobenzoyl-CoA Dehalogenase Catalysis:  A Combined Theoretical and Experimental Study†

Biochemistry ◽  
2006 ◽  
Vol 45 (1) ◽  
pp. 102-112 ◽  
Author(s):  
Jingbo Wu ◽  
Dingguo Xu ◽  
Xuefeng Lu ◽  
Canhui Wang ◽  
Hua Guo ◽  
...  
Keyword(s):  
Experimental Study ◽  
Long Range ◽  
Electrostatic Interactions ◽  
Chlorobenzoyl Coa Dehalogenase

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 Distinguishing magnetic and electrostatic interactions by a Kelvin probe force microscopy–magnetic force microscopy combination

2011 ◽  
Vol 2 ◽  
pp. 552-560 ◽  
Author(s):  
Miriam Jaafar ◽  
Oscar Iglesias-Freire ◽  
Luis Serrano-Ramón ◽  
Manuel Ricardo Ibarra ◽  
Jose Maria de Teresa ◽  
...  
Keyword(s):  
Long Range ◽  
Electrostatic Interaction ◽  
Electrostatic Interactions ◽  
Magnetic Force Microscopy ◽  
Magnetic Force ◽  
Superparamagnetic Nanoparticles ◽  
Kelvin Probe Force Microscopy ◽  
Magnetic Interactions ◽  
Kelvin Probe ◽  
Force Microscopy

The most outstanding feature of scanning force microscopy (SFM) is its capability to detect various different short and long range interactions. In particular, magnetic force microscopy (MFM) is used to characterize the domain configuration in ferromagnetic materials such as thin films grown by physical techniques or ferromagnetic nanostructures. It is a usual procedure to separate the topography and the magnetic signal by scanning at a lift distance of 25–50 nm such that the long range tip–sample interactions dominate. Nowadays, MFM is becoming a valuable technique to detect weak magnetic fields arising from low dimensional complex systems such as organic nanomagnets, superparamagnetic nanoparticles, carbon-based materials, etc. In all these cases, the magnetic nanocomponents and the substrate supporting them present quite different electronic behavior, i.e., they exhibit large surface potential differences causing heterogeneous electrostatic interaction between the tip and the sample that could be interpreted as a magnetic interaction. To distinguish clearly the origin of the tip–sample forces we propose to use a combination of Kelvin probe force microscopy (KPFM) and MFM. The KPFM technique allows us to compensate in real time the electrostatic forces between the tip and the sample by minimizing the electrostatic contribution to the frequency shift signal. This is a great challenge in samples with low magnetic moment. In this work we studied an array of Co nanostructures that exhibit high electrostatic interaction with the MFM tip. Thanks to the use of the KPFM/MFM system we were able to separate the electric and magnetic interactions between the tip and the sample.

Transmission mechanisms of NMR long-range J(13C,19F) scalar couplings in 1-F,4-X-cubanes: a DFT and experimental study

2006 ◽  
Vol 104 (4) ◽  
pp. 485-492 ◽  
Author(s):  
RubéN H. Contreras ◽  
Ángel L. Esteban ◽  
Ernesto DÍez ◽  
Nicholas J. Head ◽  
Ernest W. Della
Keyword(s):  
Experimental Study ◽  
Long Range ◽  
Scalar Couplings ◽  
Transmission Mechanisms

scholarly journals Exploiting directional long range secondary forces for regulating electrostatics-dominated noncovalent interactions

2017 ◽  
Vol 8 (2) ◽  
pp. 1378-1390 ◽  
Author(s):  
Mrityunjay K. Tiwari ◽  
Kumar Vanka
Keyword(s):  
Long Range ◽  
Electrostatic Interactions ◽  
Noncovalent Interactions ◽  
Supramolecular Complexes ◽  
The Stability

It has been well established that long range secondary electrostatic interactions (SEIs) have a significant effect on the stability of supramolecular complexes.

The Adoption of the Bow and Arrow: A Model Based on Experimental Performance Characteristics

2013 ◽  
Vol 78 (3) ◽  
pp. 553-569 ◽  
Author(s):  
Steve A. Tomka
Keyword(s):  
Experimental Study ◽  
Long Range ◽  
New World ◽  
Prey Species ◽  
Game Species ◽  
Experimental Performance ◽  
Hunting Strategies ◽  
Bow And Arrow ◽  
Game Hunting ◽  
Over Time

AbstractThe timing of the arrival of the bow and arrow in the New World and reasons for its adoption have long been discussed by archaeologists. It typically has been assumed that the bow and arrow provided mechanical and physical advantages over the atlatl and dart, particularly in long-range killing power. This experimental study examines the effectiveness of traditional bows and arrows to deliver lethal wounds to prey species of different sizes. The results suggest that the bow and arrow was effective in hunting prey species such as antelope and deer but ineffective in bringing down larger animals unless changes in hunting strategies were adopted. In contrast, the atlatl and dart would have excelled in large game hunting. It is proposed that the adoption of the bow and arrow and the abandonment of the atlatl and dart were conditioned by their distinct performance advantages and changes in the game species targeted over time.

A refined polarizable water model for the coarse-grained MARTINI force field with long-range electrostatic interactions

2017 ◽  
Vol 146 (5) ◽  
pp. 054501 ◽  
Author(s):  
Julian Michalowsky ◽  
Lars V. Schäfer ◽  
Christian Holm ◽  
Jens Smiatek
Keyword(s):  
Force Field ◽  
Long Range ◽  
Electrostatic Interactions ◽  
Coarse Grained ◽  
Water Model ◽  
Martini Force Field

scholarly journals End-to-end communication in a linear supermolecule with a BOPHY centre and N,N-dimethylanilino-based terminals

2018 ◽  
Vol 42 (7) ◽  
pp. 4835-4842 ◽  
Author(s):  
Owen J. Woodford ◽  
Patrycja Stachelek ◽  
Raymond Ziessel ◽  
Nawaf Algoazy ◽  
Julian G. Knight ◽  
...  
Keyword(s):  
Long Range ◽  
Electrostatic Interactions ◽  
End To End

Long-range electrostatic interactions are sufficient to cause sequential ionization of the terminal groups in a BOPHY-based supermolecule.

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