Abstract
The FixSol conductorlike solvation model and the fixed points with variable areas (FIXPVA2) surface tessellation scheme are described. In the FixSol model, the singularity of the surface charge interaction is avoided by introducing a soft-core potential. The use of soft-core potential allows for the use of the FIXPVA2 scheme to partition the molecular surface into tesserae with desirable areas. The FixSol model is used together with biological force field to perform molecular dynamics simulation for proteins and DNA molecules in solution.
Original language | English (US) |
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Article number | 246101 |
Journal | Journal of Chemical Physics |
Volume | 137 |
Issue number | 24 |
DOIs | |
State | Published - Dec 28 2012 |
ASJC Scopus subject areas
- General Physics and Astronomy
- Physical and Theoretical Chemistry