A local reaction field method for fast evaluation of long‐range electrostatic interactions in molecular simulations

1992 ◽  
Vol 97 (5) ◽  
pp. 3100-3107 ◽  
Author(s):  
Frederick S. Lee ◽  
Arieh Warshel
Keyword(s):  
Long Range ◽  
Electrostatic Interactions ◽  
Local Reaction ◽  
Molecular Simulations ◽  
Field Method ◽  
Fast Evaluation ◽  
Reaction Field

Handling Electrostatic Interactions in Molecular Simulations: A Systematic Study

2008 ◽  
Vol 73 (4) ◽  
pp. 481-506 ◽  
Author(s):  
Jiří Kolafa ◽  
Filip Moučka ◽  
Ivo Nezbeda
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Long Range ◽  
Electrostatic Interactions ◽  
Short Range ◽  
Ewald Summation ◽  
Field Methods ◽  
Reaction Field ◽  
Lennard Jones ◽  
Dynamics Simulations

Two qualitatively different models with strong long-range electrostatic interactions, Lennard-Jones diatomics with an embedded dipole moment and TIP4P/2005 water, are considered in extensive Monte Carlo and molecular dynamics simulations to systematically study the differences in results caused by different treatments of the long-range electrostatic interactions. In addition to the standard Ewald summation and reaction field methods, we consider also two variants of short-range approximations. Both thermodynamic and structural properties, and both homogeneous and inhomogeneous phases are considered. It is shown that the accuracy of the short-range approximations with carefully selected parameters may be sufficient for a number of applications; however, in some cases one can encounter accuracy limits or structural or other artifacts.

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.

A multiconfigurational self‐consistent reaction‐field method

1988 ◽  
Vol 89 (5) ◽  
pp. 3086-3095 ◽  
Author(s):  
Kurt V. Mikkelsen ◽  
Hans Ågren ◽  
Hans Jo/rgen Aa. Jensen ◽  
Trygve Helgaker
Keyword(s):  
Field Method ◽  
Reaction Field ◽  
Self Consistent

Solvent effect on the conformational behavior of substituted spiro[4.5]decanes and spiro[5.5]undecanes

1995 ◽  
Vol 73 (5) ◽  
pp. 703-709 ◽  
Author(s):  
S. Sağ Erdem ◽  
T. Varnali ◽  
V. Aviyente ◽  
M.F. Ruiz-Lopez
Keyword(s):  
Solvent Effect ◽  
Electrostatic Interactions ◽  
Multipole Moment ◽  
Semiempirical Methods ◽  
Main Role ◽  
Solvent Interactions ◽  
Reaction Field ◽  
Solvent Models ◽  
Conformational Equilibria

We studied the relatively complex polar systems 6-substituted-1,4-dioxospiro[4.5]decanes and 7-substituted-1,5-dioxospiro[5.5]undecanes with substituents X = CH3, F, Cl, CN, OH, OCH3, and NO2. Solvent effects on the equilibrium have been analysed by means of a Self-Consistent-Reaction-Field model and the PM3 method. Complete geometry optimizations have been carried out for all the structures in the gas phase and in solution. For some substituents, a set of rotamers have been separately optimized. The discussion of the results is focussed on the effects arising from structural aspects and from steric and electrostatic interactions on the axial/equatorial relative stability. The role played by multipole moment is considered. In general, good agreement with available experimental data and with previous theoretical studies has been obtained. Though the use of semiempirical methods and simple solvent models prevents us from reaching definitive conclusions, this approach seems to be very useful in predicting the main role of solute–solvent interactions in conformational equilibria of complex systems for which ab initio calculations cannot be performed. Keywords: conformational equilibria, spiro decanes and undecanes, cavity model, SCRF, solvent effect, PM3 calculations.

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.

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