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physics.bio-ph2007
Dispersion Terms and Analysis of Size- Charge Dependence in an Enhanced Poisson Boltzmann Approach
Parimal Kar, Max Seel, Ulrich H. E. Hansmann +1
We implement a well-established concept to consider dispersion effects within a Poisson-Boltzmann approach of continuum solvation of proteins. The theoretical framework is particul…
physics.bio-ph2007
Computational assesment of the entropy of solvation of small-sized hydrophobic entities
R. Mahajan, D. Krazmueller, U. H. E. Hansmann +2
A high level polarizable force field is used to study the temperature dependence of hydrophobic hydration of small-sized molecules from computer simulations. Molecular dynamics (MD…
physics.bio-ph2007
Systematic Study of the Boundary Composition in Poisson Boltzmann Calculations
P. Kar, Y. Wei, U. H. E. Hansmann +1
We describe a three-stage procedure to analyze the dependence of Poisson Boltzmann calculations on the shape, size and geometry of the boundary between solute and solvent. Our stud…