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Chem 388: Molecular Dynamics and Molecular Modeling. Topics. Poisson EquationPoisson-Boltzmann EquationFinite Difference MethodBorn ModelGeneralized BornHydrophobic effectFree Energy Component Analysis. Chem 388: Molecular Dynamics and Molecular Modeling. Electrostatics in Molecular Biophysics
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1. Chem 388: Molecular Dynamics and Molecular Modeling Continuum Electrostatics AndMM-PBSA
2. Chem 388: Molecular Dynamics and Molecular Modeling Topics Poisson Equation
Poisson-Boltzmann Equation
Finite Difference Method
Born Model
Generalized Born
Hydrophobic effect
Free Energy Component Analysis
3. Chem 388: Molecular Dynamics and Molecular Modeling Electrostatics in Molecular Biophysics Electrostatic interactions are very long-ranged
Most of the common biological macromolecules are highly charged so we cannot simply ignore electrostatic interactions!
The cytoplasm of cells contains a relatively high concentration of dissolved ions such as Na+, Ca2+ and Cl-
4. Chem 388: Molecular Dynamics and Molecular Modeling Electrostatic Steering