Electrostatic interactions in micellar solutions of sodium n-alkyl sulfates and applicability of the poisson-boltzmann equation for their calculation

2012 ◽  
Vol 53 (1) ◽  
pp. 82-92 ◽  
Author(s):  
V. S. Kuznetsov ◽  
N. V. Usol’tseva ◽  
V. V. Bykova
Keyword(s):  
Boltzmann Equation ◽  
Electrostatic Interactions ◽  
Micellar Solutions ◽  
Poisson Boltzmann ◽  
Alkyl Sulfates ◽  
Poisson Boltzmann Equation

DelEnsembleElec: Computing Ensemble-Averaged Electrostatics Using DelPhi

2013 ◽  
Vol 13 (1) ◽  
pp. 256-268 ◽  
Author(s):  
Lane W. Votapka ◽  
Luke Czapla ◽  
Maxim Zhenirovskyy ◽  
Rommie E. Amaro
Keyword(s):  
Molecular Dynamics ◽  
Influenza Virus ◽  
Boltzmann Equation ◽  
General Theory ◽  
Electrostatic Interactions ◽  
Biological Interest ◽  
Single Structure ◽  
Poisson Boltzmann ◽  
Poisson Boltzmann Equation ◽  
Electrostatic Calculations

AbstractA new VMD plugin that interfaces with DelPhi to provide ensemble-averaged electrostatic calculations using the Poisson-Boltzmann equation is presented. The general theory and context of this approach are discussed, and examples of the plugin interface and calculations are presented. This new tool is applied to systems of current biological interest, obtaining the ensemble-averaged electrostatic properties of the two major influenza virus glycoproteins, hemagglutinin and neuraminidase, from explicitly solvated all-atom molecular dynamics trajectories. The differences between the ensemble-averaged electrostatics and those obtained from a single structure are examined in detail for these examples, revealing how the plugin can be a powerful tool in facilitating the modeling of electrostatic interactions in biological systems.

scholarly journals Monte Carlo methods for linear and non-linear Poisson-Boltzmann equation

2015 ◽  
Vol 48 ◽  
pp. 420-446 ◽  
Author(s):  
Mireille Bossy ◽  
Nicolas Champagnat ◽  
Hélène Leman ◽  
Sylvain Maire ◽  
Laurent Violeau ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Boltzmann Equation ◽  
Monte Carlo Methods ◽  
Non Linear ◽  
Poisson Boltzmann ◽  
Poisson Boltzmann Equation
Sign in / Sign up

Export Citation Format

Share Document