Note

FixSol solvation model and FIXPVA2 tessellation scheme

Nandun M. Thellamurege, Hui Li

Research output: Contribution to journalArticle

12 Citations (Scopus)

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 languageEnglish (US)
Article number246101
JournalJournal of Chemical Physics
Volume137
Issue number24
DOIs
StatePublished - Dec 28 2012

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Solvation
solvation
Surface charge
field theory (physics)
Molecular dynamics
partitions
deoxyribonucleic acid
molecular dynamics
proteins
Molecules
DNA
Computer simulation
molecules
Proteins
simulation
interactions

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Note : FixSol solvation model and FIXPVA2 tessellation scheme. / Thellamurege, Nandun M.; Li, Hui.

In: Journal of Chemical Physics, Vol. 137, No. 24, 246101, 28.12.2012.

Research output: Contribution to journalArticle

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