scholarly journals Interactions of Water and Alkanes: Modifying Additive Force Fields to Account for Polarization Effects

2019 ◽  
Vol 15 (6) ◽  
pp. 3854-3867 ◽  
Author(s):  
Andreas Krämer ◽  
Frank C. Pickard ◽  
Jing Huang ◽  
Richard M. Venable ◽  
Andrew C. Simmonett ◽  
...  
Keyword(s):  
Force Fields ◽  
Polarization Effects ◽  
Modifying Additive

scholarly journals Polarization effects in molecular mechanical force fields

2009 ◽  
Vol 21 (33) ◽  
pp. 333102 ◽  
Author(s):  
Piotr Cieplak ◽  
François-Yves Dupradeau ◽  
Yong Duan ◽  
Junmei Wang
Keyword(s):  
Force Fields ◽  
Mechanical Force ◽  
Polarization Effects ◽  
Mechanical Force Fields

scholarly journals Many-body effects and simulations of potassium channels

2009 ◽  
Vol 465 (2106) ◽  
pp. 1701-1716 ◽  
Author(s):  
Christopher J. Illingworth ◽  
Carmen Domene
Keyword(s):  
Potassium Channels ◽  
Electric Field ◽  
Electrostatic Interactions ◽  
Force Fields ◽  
Interatomic Interaction ◽  
Additive Interaction ◽  
Interaction Potentials ◽  
Polarization Effects ◽  
Normal Shape ◽  
Classical Computer

The electronic polarizability of an ion or a molecule is a measure of the relative tendency of its electron cloud to be distorted from its normal shape by an electric field. On the molecular scale, in a condensed phase, any species sits in an electric field due to its neighbours, and the resulting polarization is an important contribution to the total interaction energy. Electrostatic interactions are crucial for determining the majority of chemical–physical properties of the system and electronic polarization is a fundamental component of these interactions. Thus, polarization effects should be taken into account if accurate descriptions are desired. In classical computer simulations, the forces required to drive the system are typically based on interatomic interaction potentials derived in part from electronic structure calculations or from experimental data. Owing to the difficulties in including polarization effects in classical force fields, most of them are based just on pairwise additive interaction potentials. At present, major efforts are underway to develop polarizable interaction potentials for biomolecular simulations. In this review, various ways of introducing explicit polarizability into biomolecular models and force fields are reviewed, and the progress that might be achieved in applying such methods to study potassium channels is described.

Ethanol force fields: A molecular dynamics study of polarization effects on different phases

1999 ◽  
Vol 110 (16) ◽  
pp. 8045-8059 ◽  
Author(s):  
M. A. González ◽  
E. Enciso ◽  
F. J. Bermejo ◽  
M. Bée
Keyword(s):  
Molecular Dynamics ◽  
Force Fields ◽  
Polarization Effects

Use of the Magnetostatic Analogue In Electromagnetic Lens Engineering

1970 ◽  
Vol 28 ◽  
pp. 360-361
Author(s):  
John W. Coleman
Keyword(s):  
Boundary Conditions ◽  
High Performance ◽  
Force Fields ◽  
Optical Design ◽  
Direct Conversion ◽  
Design Engineering ◽  
Design Data ◽  
Scalar Potentials ◽  
Geometric Elements ◽  
At Will

In the design engineering of high performance electromagnetic lenses, the direct conversion of electron optical design data into drawings for reliable hardware is oftentimes difficult, especially in terms of how to mount parts to each other, how to tolerance dimensions, and how to specify finishes. An answer to this is in the use of magnetostatic analytics, corresponding to boundary conditions for the optical design. With such models, the magnetostatic force on a test pole along the axis may be examined, and in this way one may obtain priority listings for holding dimensions, relieving stresses, etc..The development of magnetostatic models most easily proceeds from the derivation of scalar potentials of separate geometric elements. These potentials can then be conbined at will because of the superposition characteristic of conservative force fields.

Enhanced polarization effects in chiral composites

1994 ◽  
Vol 4 (12) ◽  
pp. 2601-2607 ◽  
Author(s):  
A. H. Sihvola
Keyword(s):  
Polarization Effects
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