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ACCURATE AND EFFICIENT CALCULATION OF SINGULAR ELECTROSTATIC POTENTIALS IN CHARGE-DIELECTRIC SPHERICAL AND JANUS PARTICLE SYSTEMS
Title
ACCURATE AND EFFICIENT CALCULATION OF SINGULAR ELECTROSTATIC POTENTIALS IN CHARGE-DIELECTRIC SPHERICAL AND JANUS PARTICLE SYSTEMS
Author
Retz, Caylah
Date Created
2018
Subjects--Topical
Molecular biology, Mathematics, Physics
Description
We introduce an efficient and accurate boundary element method for computing the electrostatic potential in closely-packed dielectric spheres and Janus particles. Close physical proximity occurs in modeling molecular ion interactions or colloidal ...
Hybrid solvation models for electrostatic interactions in molecular dynamics simulations of ionic solvent
Title
Hybrid solvation models for electrostatic interactions in molecular dynamics simulations of ionic solvent
Author
Xiang, Ming
Date Created
2012
Subjects--Topical
Mathematics, Biochemistry, Biophysics
Description
In this dissertation, we mainly discuss the image approximation methods to the reaction field and their applications to electrostatic interactions in molecular dynamics simulations. The Poisson-Boltzman (PB) equation, a three-dimensional second or...
IMAGE CHARGE SOLVATION MODEL (ICSM) FOR SIMULATING BIOMOLECULES AND KCSA ION-CHANNELS
Title
IMAGE CHARGE SOLVATION MODEL (ICSM) FOR SIMULATING BIOMOLECULES AND KCSA ION-CHANNELS
Author
Baker, Katherine
Date Created
2014
Subjects--Topical
Mathematics
Description
We present an order N method for calculating electrostatic interactions that has been integrated into the molecular dynamics portion of the TINKER Molecular Modeling package. This method, termed the Image-Charge Solvation Model (ICSM), and introdu...